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

C17H14ClFN8O — CID 169380138

IUPAC[5,7-diamino-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCCOc1c(F)cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1Cl
InChIInChI=1S/C17H14ClFN8O/c1-2-28-14-9(18)3-7(4-10(14)19)13-11-12(22)8(5-20)15(23)26-16(11)27-17(25-13)24-6-21/h3-4,13H,2H2,1H3,(H6,22,23,24,25,26,27)
InChIKeyTZAABPREZRNHJS-UHFFFAOYSA-N
MW400.81 g/mol
LogP2.25
Rot. Bonds3

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

[5,7-diamino-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169380138) has the molecular formula C17H14ClFN8O and a molecular weight of 400.81 g/mol. Its IUPAC name is [5,7-diamino-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169380138
Molecular FormulaC17H14ClFN8O
Molecular Weight400.81 g/mol
Exact Mass400.10
IUPAC Name[5,7-diamino-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCCOc1c(F)cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1Cl
InChIInChI=1S/C17H14ClFN8O/c1-2-28-14-9(18)3-7(4-10(14)19)13-11-12(22)8(5-20)15(23)26-16(11)27-17(25-13)24-6-21/h3-4,13H,2H2,1H3,(H6,22,23,24,25,26,27)
InChIKeyTZAABPREZRNHJS-UHFFFAOYSA-N
XLogP2.25
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 52.25
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-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378751
[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-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379031
[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-difluoro-2-methoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379648
[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
[5,7-diamino-4-(5-chloro-2-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378591
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-6-cyano-4-[3-fluoro-4-(propan-2-yloxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379174
[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-6-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380818
[5,7-diamino-6-cyano-4-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379343

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169380138) is [5,7-diamino-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is CCOc1c(F)cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1Cl.
What is the InChIKey of [5,7-diamino-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is TZAABPREZRNHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN8O/c1-2-28-14-9(18)3-7(4-10(14)19)13-11-12(22)8(5-20)15(23)26-16(11)27-17(25-13)24-6-21/h3-4,13H,2H2,1H3,(H6,22,23,24,25,26,27).
What are the key properties of [5,7-diamino-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 400.81 g/mol, XLogP of 2.25, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169380138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).