VU6005806

CAT: 0013-GTR19205135-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19205135-03Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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Description

VU6005806

CAS Number

2180914-37-6

Field of Research

Neuroscience

Smiles

NC=1C=2C (SC1C (NC3CN (C3) C=4N=CC (C (F) (F) F) =CN4) =O) =NN=C (OC) C2C

Molecular Formula

C17H16F3N7O2S

Molecular Weight

439.41

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

5-amino-3-methoxy-4-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide

CAS Number	2180914-37-6
PubChem CID	134263768
IUPAC Name	5-amino-3-methoxy-4-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide
Molecular Formula	C17H16F3N7O2S
Molecular Weight	439.4
XLogP	2.5
Topological Polar Surface Area	147
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	4
Heavy Atom Count	30
Formal Charge	0
Complexity	631

SMILES

CC1=C2C(=C(SC2=NN=C1OC)C(=O)NC3CN(C3)C4=NC=C(C=N4)C(F)(F)F)N

InChI

InChI=1S/C17H16F3N7O2S/c1-7-10-11(21)12(30-15(10)26-25-14(7)29-2)13(28)24-9-5-27(6-9)16-22-3-8(4-23-16)17(18,19)20/h3-4,9H,5-6,21H2,1-2H3,(H,24,28)

InChIKey

VILQHBIGBISKQM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2180914-37-6

CID: 134263768

Formula: C17H16F3N7O2S

MW: 439.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	439.4
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	4
Exact Mass	439.10382844
Monoisotopic Mass	439.10382844
Topological Polar Surface Area	147 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	631
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes