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

C16H13ClN8O2 — CID 169379673

IUPAC[5,7-diamino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c(Cl)cc1O
InChIInChI=1S/C16H13ClN8O2/c1-27-10-2-6(8(17)3-9(10)26)13-11-12(20)7(4-18)14(21)24-15(11)25-16(23-13)22-5-19/h2-3,13,26H,1H3,(H6,20,21,22,23,24,25)
InChIKeyNBUONQVECUJHKB-UHFFFAOYSA-N
MW384.79 g/mol
LogP1.43
Rot. Bonds2

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

[5,7-diamino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379673) has the molecular formula C16H13ClN8O2 and a molecular weight of 384.79 g/mol. Its IUPAC name is [5,7-diamino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169379673
Molecular FormulaC16H13ClN8O2
Molecular Weight384.79 g/mol
Exact Mass384.08
IUPAC Name[5,7-diamino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c(Cl)cc1O
InChIInChI=1S/C16H13ClN8O2/c1-27-10-2-6(8(17)3-9(10)26)13-11-12(20)7(4-18)14(21)24-15(11)25-16(23-13)22-5-19/h2-3,13,26H,1H3,(H6,20,21,22,23,24,25)
InChIKeyNBUONQVECUJHKB-UHFFFAOYSA-N
XLogP1.43
TPSA178.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 51.43
H-Bond Donors ≤ 55
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-6-cyano-4-(3-hydroxy-4-methoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378542
[5,7-diamino-4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380644
2-[5-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid
CID 169380687
[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-4-(2-chloro-4-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378544
[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-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380091
[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-[2,6-dichloro-4-(hydroxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379726
[5,7-diamino-6-cyano-4-(3,5-difluoro-2-methoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379648
methyl 2-[2-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-methoxyphenoxy]propanoate
CID 169380683
[5,7-diamino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379456

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379673) is [5,7-diamino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is COc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c(Cl)cc1O.
What is the InChIKey of [5,7-diamino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is NBUONQVECUJHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN8O2/c1-27-10-2-6(8(17)3-9(10)26)13-11-12(20)7(4-18)14(21)24-15(11)25-16(23-13)22-5-19/h2-3,13,26H,1H3,(H6,20,21,22,23,24,25).
What are the key properties of [5,7-diamino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 384.79 g/mol, XLogP of 1.43, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).