3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorobenzonitrile

C14H7ClFN5 — CID 166540002

IUPAC3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorobenzonitrile
SMILESN#Cc1cccc(Nc2ncnc3ccc(Cl)nc23)c1F
InChIInChI=1S/C14H7ClFN5/c15-11-5-4-10-13(21-11)14(19-7-18-10)20-9-3-1-2-8(6-17)12(9)16/h1-5,7H,(H,18,19,20)
InChIKeyWJPDEMLSZOKGJS-UHFFFAOYSA-N
MW299.70 g/mol
LogP3.43
Rot. Bonds2

About 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorobenzonitrile

3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorobenzonitrile (PubChem CID 166540002) has the molecular formula C14H7ClFN5 and a molecular weight of 299.70 g/mol. Its IUPAC name is 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorobenzonitrile
PubChem CID166540002
Molecular FormulaC14H7ClFN5
Molecular Weight299.70 g/mol
Exact Mass299.04
IUPAC Name3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorobenzonitrile
SMILESN#Cc1cccc(Nc2ncnc3ccc(Cl)nc23)c1F
InChIInChI=1S/C14H7ClFN5/c15-11-5-4-10-13(21-11)14(19-7-18-10)20-9-3-1-2-8(6-17)12(9)16/h1-5,7H,(H,18,19,20)
InChIKeyWJPDEMLSZOKGJS-UHFFFAOYSA-N
XLogP3.43
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.70
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenol
CID 166539277
6-chloro-N-[3-chloro-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 166540318
6-chloro-N-(cyclobutadienyl)pyrido[3,2-d]pyrimidin-4-amine
CID 88898385
6-chloro-N-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-4-amine
CID 166539944
6-chloro-N-[3-chloro-2-fluoro-4-(oxolan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 166539594
3-chloroquinoxaline-5-carbonitrile
CID 119083814
6-chloro-N-(1H-pyrrol-3-yl)pyrido[3,2-d]pyrimidin-4-amine
CID 154196913
6-chloro-N-(2,3-difluorophenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 166539805
tert-butyl N-[3-[[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]propyl]carbamate
CID 166540013
2-chloro-6-fluoroquinoline-8-carbonitrile
CID 154728078
6-chloro-4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]-1,5-naphthyridine-3-carbonitrile
CID 175823314
6-chloro-N-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
CID 166539934

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorobenzonitrile?
The IUPAC name of 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorobenzonitrile (CID 166540002) is 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorobenzonitrile is N#Cc1cccc(Nc2ncnc3ccc(Cl)nc23)c1F.
What is the InChIKey of 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorobenzonitrile?
The InChIKey is WJPDEMLSZOKGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFN5/c15-11-5-4-10-13(21-11)14(19-7-18-10)20-9-3-1-2-8(6-17)12(9)16/h1-5,7H,(H,18,19,20).
What are the key properties of 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorobenzonitrile?
3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorobenzonitrile has a molecular weight of 299.70 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorobenzonitrile is sourced from PubChem (CID 166540002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).