TTBK1-IN-2

CAT: 0127-BUP08799-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP08799-01Size:5 mg

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

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CAS Number

2765453-51-6

Synonyms

N-[4- (4-chlorophenoxy) phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Purity

=98%

Smiles

Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1

Chemical Information

Ttbk1-IN-2

CAS Number	2765453-51-6
PubChem CID	162679313
IUPAC Name	N-[4-(4-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Molecular Formula	C18H13ClN4O
Molecular Weight	336.8
XLogP	4.7
Topological Polar Surface Area	62.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	24
Formal Charge	0
Complexity	396

SMILES

C1=CC(=CC=C1NC2=NC=NC3=C2C=CN3)OC4=CC=C(C=C4)Cl

InChI

InChI=1S/C18H13ClN4O/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,(H2,20,21,22,23)

InChIKey

RWRSKMSFZCQDMQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2765453-51-6

CID: 162679313

Formula: C18H13ClN4O

MW: 336.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	336.8
XLogP3	4.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	336.0777887
Monoisotopic Mass	336.0777887
Topological Polar Surface Area	62.8 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	396
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

Catalog	Name
BUP21533	TTBK1-IN-1
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PC100568-01	2,2,2-Trifluoroethyl 2-cyanoacetate
PC50050-01	2'-Amino-2,2,2-trifluoroacetophenone
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