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

C16H13FN8O2S — CID 169381372

IUPAC[5,7-diamino-6-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCS(=O)(=O)c1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c(F)c1
InChIInChI=1S/C16H13FN8O2S/c1-28(26,27)7-2-3-8(10(17)4-7)13-11-12(20)9(5-18)14(21)24-15(11)25-16(23-13)22-6-19/h2-4,13H,1H3,(H6,20,21,22,23,24,25)
InChIKeyRWDMTDAHZFBLIC-UHFFFAOYSA-N
MW400.40 g/mol
LogP0.60
Rot. Bonds2

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

[5,7-diamino-6-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169381372) has the molecular formula C16H13FN8O2S and a molecular weight of 400.40 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-6-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169381372
Molecular FormulaC16H13FN8O2S
Molecular Weight400.40 g/mol
Exact Mass400.09
IUPAC Name[5,7-diamino-6-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCS(=O)(=O)c1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c(F)c1
InChIInChI=1S/C16H13FN8O2S/c1-28(26,27)7-2-3-8(10(17)4-7)13-11-12(20)9(5-18)14(21)24-15(11)25-16(23-13)22-6-19/h2-4,13H,1H3,(H6,20,21,22,23,24,25)
InChIKeyRWDMTDAHZFBLIC-UHFFFAOYSA-N
XLogP0.60
TPSA183.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-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-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378544
[5,7-diamino-6-cyano-4-(3-cyano-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381263
[5,7-diamino-6-cyano-4-(5-fluoro-2-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378586
[5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380091
[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-(2,5-dimethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378775
[5,7-diamino-6-cyano-4-(3,5-difluoro-2-methoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379648
[2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-4-fluorophenyl]boronic acid
CID 169378805
[5,7-diamino-6-cyano-4-(6-fluoro-2-methyl-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380998
[5,7-diamino-6-cyano-4-(2,3,4,5,6-pentamethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379326

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-6-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169381372) is [5,7-diamino-6-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-6-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-6-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is CS(=O)(=O)c1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c(F)c1.
What is the InChIKey of [5,7-diamino-6-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is RWDMTDAHZFBLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN8O2S/c1-28(26,27)7-2-3-8(10(17)4-7)13-11-12(20)9(5-18)14(21)24-15(11)25-16(23-13)22-6-19/h2-4,13H,1H3,(H6,20,21,22,23,24,25).
What are the key properties of [5,7-diamino-6-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-6-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 400.40 g/mol, XLogP of 0.60, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-6-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169381372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).