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

C16H12Cl2N8O — CID 169379726

IUPAC[5,7-diamino-6-cyano-4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2c(Cl)cc(CO)cc2Cl)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C16H12Cl2N8O/c17-8-1-6(4-27)2-9(18)10(8)13-11-12(21)7(3-19)14(22)25-15(11)26-16(24-13)23-5-20/h1-2,13,27H,4H2,(H6,21,22,23,24,25,26)
InChIKeyQZLOKNLSFLHPMH-UHFFFAOYSA-N
MW403.23 g/mol
LogP1.86
Rot. Bonds2

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

[5,7-diamino-6-cyano-4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379726) has the molecular formula C16H12Cl2N8O and a molecular weight of 403.23 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-6-cyano-4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169379726
Molecular FormulaC16H12Cl2N8O
Molecular Weight403.23 g/mol
Exact Mass402.05
IUPAC Name[5,7-diamino-6-cyano-4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2c(Cl)cc(CO)cc2Cl)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C16H12Cl2N8O/c17-8-1-6(4-27)2-9(18)10(8)13-11-12(21)7(3-19)14(22)25-15(11)26-16(24-13)23-5-20/h1-2,13,27H,4H2,(H6,21,22,23,24,25,26)
InChIKeyQZLOKNLSFLHPMH-UHFFFAOYSA-N
XLogP1.86
TPSA169.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 51.86
H-Bond Donors ≤ 55
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-6-cyano-4-(2,3,4,5,6-pentamethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379326
[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-4-(5-chloro-2-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378591
[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-(4-ethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378464
[5,7-diamino-6-cyano-4-(4-ethoxy-2,6-dimethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379024
[5,7-diamino-4-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381028
[5,7-diamino-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380138
[5,7-diamino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379634
[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-6-cyano-4-(3,4-dimethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378500
[5,7-diamino-6-cyano-4-[2-hydroxy-6-(methylamino)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381029

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-6-cyano-4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379726) is [5,7-diamino-6-cyano-4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-6-cyano-4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-6-cyano-4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2c(Cl)cc(CO)cc2Cl)c2c(nc(N)c(C#N)c2N)N1.
What is the InChIKey of [5,7-diamino-6-cyano-4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is QZLOKNLSFLHPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N8O/c17-8-1-6(4-27)2-9(18)10(8)13-11-12(21)7(3-19)14(22)25-15(11)26-16(24-13)23-5-20/h1-2,13,27H,4H2,(H6,21,22,23,24,25,26).
What are the key properties of [5,7-diamino-6-cyano-4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-6-cyano-4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 403.23 g/mol, XLogP of 1.86, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-6-cyano-4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).