PRX 08066

CAT: 0926-FP102683-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-FP102683-01Size:10 mg

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

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CAS Number

866206-54-4

Smiles

C1CN (CCC1NC2=C3C=C (SC3=NC=N2) Cl) CC4=CC (=C (C=C4) F) C#N

Molecular Formula

C19H17ClFN5S

Molecular Weight

401.89 g/mol

Controlled

Chemical Information

5-((4-(6-Chlorothieno(2,3-d)pyrimidin-4-ylamino)piperidin-1-yl)methyl)-2-fluorobenzonitrile

a 5-HT2B receptor antagonist and vasodilator agent

CAS Number	866206-54-4
PubChem CID	11502243
IUPAC Name	5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-fluorobenzonitrile
Molecular Formula	C19H17ClFN5S
Molecular Weight	401.9
XLogP	4.7
Topological Polar Surface Area	93.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	27
Formal Charge	0
Complexity	551

SMILES

C1CN(CCC1NC2=C3C=C(SC3=NC=N2)Cl)CC4=CC(=C(C=C4)F)C#N

InChI

InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)

InChIKey

IENZFHBNCRQMNP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 866206-54-4

CID: 11502243

Formula: C19H17ClFN5S

MW: 401.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	401.9
XLogP3	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	401.0877226
Monoisotopic Mass	401.0877226
Topological Polar Surface Area	93.1 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	551
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