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

C17H15BrN8O2 — CID 169378898

IUPAC[5,7-diamino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c(Br)cc1O
InChIInChI=1S/C17H15BrN8O2/c1-2-28-11-3-7(9(18)4-10(11)27)14-12-13(21)8(5-19)15(22)25-16(12)26-17(24-14)23-6-20/h3-4,14,27H,2H2,1H3,(H6,21,22,23,24,25,26)
InChIKeyJHBYELLTOQWPKY-UHFFFAOYSA-N
MW443.27 g/mol
LogP1.93
Rot. Bonds3

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

[5,7-diamino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169378898) has the molecular formula C17H15BrN8O2 and a molecular weight of 443.27 g/mol. Its IUPAC name is [5,7-diamino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169378898
Molecular FormulaC17H15BrN8O2
Molecular Weight443.27 g/mol
Exact Mass442.05
IUPAC Name[5,7-diamino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c(Br)cc1O
InChIInChI=1S/C17H15BrN8O2/c1-2-28-11-3-7(9(18)4-10(11)27)14-12-13(21)8(5-19)15(22)25-16(12)26-17(24-14)23-6-20/h3-4,14,27H,2H2,1H3,(H6,21,22,23,24,25,26)
InChIKeyJHBYELLTOQWPKY-UHFFFAOYSA-N
XLogP1.93
TPSA178.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 51.93
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-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378751
2-[5-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 169380574
[5,7-diamino-6-cyano-4-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380895
[5,7-diamino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379673
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
ethyl 2-[2-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-ethoxyphenoxy]acetate
CID 169380538
[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-6-cyano-4-(3,5-dibromo-2-hydroxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378571
[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-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380163
[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] acetate
CID 169378557
[5,7-diamino-4-(5-bromo-2-fluoro-4-methoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380091

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169378898) is [5,7-diamino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is CCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c(Br)cc1O.
What is the InChIKey of [5,7-diamino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is JHBYELLTOQWPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN8O2/c1-2-28-11-3-7(9(18)4-10(11)27)14-12-13(21)8(5-19)15(22)25-16(12)26-17(24-14)23-6-20/h3-4,14,27H,2H2,1H3,(H6,21,22,23,24,25,26).
What are the key properties of [5,7-diamino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 443.27 g/mol, XLogP of 1.93, 3 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-bromo-5-ethoxy-4-hydroxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169378898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).