[5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

C16H12BrFN8O — CID 169380091

IUPAC[5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCOc1cc(F)c(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1Br
InChIInChI=1S/C16H12BrFN8O/c1-27-10-3-9(18)6(2-8(10)17)13-11-12(21)7(4-19)14(22)25-15(11)26-16(24-13)23-5-20/h2-3,13H,1H3,(H6,21,22,23,24,25,26)
InChIKeyULVYTCAMFQPTKR-UHFFFAOYSA-N
MW431.23 g/mol
LogP1.97
Rot. Bonds2

About [5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

[5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169380091) has the molecular formula C16H12BrFN8O and a molecular weight of 431.23 g/mol. Its IUPAC name is [5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169380091
Molecular FormulaC16H12BrFN8O
Molecular Weight431.23 g/mol
Exact Mass430.03
IUPAC Name[5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCOc1cc(F)c(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1Br
InChIInChI=1S/C16H12BrFN8O/c1-27-10-3-9(18)6(2-8(10)17)13-11-12(21)7(4-19)14(22)25-15(11)26-16(24-13)23-5-20/h2-3,13H,1H3,(H6,21,22,23,24,25,26)
InChIKeyULVYTCAMFQPTKR-UHFFFAOYSA-N
XLogP1.97
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.23
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

[5,7-diamino-4-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381412
[5,7-diamino-6-cyano-4-(3,5-difluoro-2-methoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379648
[5,7-diamino-4-(5-chloro-2-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378591
[5,7-diamino-6-cyano-4-(2,3,4,5-tetrafluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381314
[5,7-diamino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379673
[5,7-diamino-6-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381372
[5,7-diamino-6-cyano-4-[5-(difluoromethoxy)-2-fluorophenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380925
[5,7-diamino-6-cyano-4-[2-(2-fluorophenyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379386
[5,7-diamino-6-cyano-4-(3,5-dibromo-2-hydroxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378571
[5,7-diamino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378898
[5,7-diamino-6-cyano-4-(3-hydroxy-4-methoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378542
[5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378751

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169380091) is [5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is COc1cc(F)c(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1Br.
What is the InChIKey of [5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is ULVYTCAMFQPTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN8O/c1-27-10-3-9(18)6(2-8(10)17)13-11-12(21)7(4-19)14(22)25-15(11)26-16(24-13)23-5-20/h2-3,13H,1H3,(H6,21,22,23,24,25,26).
What are the key properties of [5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 431.23 g/mol, XLogP of 1.97, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169380091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).