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

C23H18ClFN8O2 — CID 169379860

IUPAC[5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCOc1cccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H18ClFN8O2/c1-34-16-4-2-3-13(20(16)35-9-11-5-6-12(25)7-15(11)24)19-17-18(28)14(8-26)21(29)32-22(17)33-23(31-19)30-10-27/h2-7,19H,9H2,1H3,(H6,28,29,30,31,32,33)
InChIKeyVVDGBGGKQLQUKI-UHFFFAOYSA-N
MW492.90 g/mol
LogP3.44
Rot. Bonds5

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

[5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379860) has the molecular formula C23H18ClFN8O2 and a molecular weight of 492.90 g/mol. Its IUPAC name is [5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169379860
Molecular FormulaC23H18ClFN8O2
Molecular Weight492.90 g/mol
Exact Mass492.12
IUPAC Name[5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCOc1cccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H18ClFN8O2/c1-34-16-4-2-3-13(20(16)35-9-11-5-6-12(25)7-15(11)24)19-17-18(28)14(8-26)21(29)32-22(17)33-23(31-19)30-10-27/h2-7,19H,9H2,1H3,(H6,28,29,30,31,32,33)
InChIKeyVVDGBGGKQLQUKI-UHFFFAOYSA-N
XLogP3.44
TPSA167.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.90
LogP ≤ 53.44
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-[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379846
[5,7-diamino-6-cyano-4-[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380225
[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-methoxy-2-(2-methylprop-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380062
[5,7-diamino-6-cyano-4-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380204
[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
[5,7-diamino-6-cyano-4-[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380470
[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
[5,7-diamino-4-[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379867
[5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380107
[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

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379860) is [5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is COc1cccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of [5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is VVDGBGGKQLQUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN8O2/c1-34-16-4-2-3-13(20(16)35-9-11-5-6-12(25)7-15(11)24)19-17-18(28)14(8-26)21(29)32-22(17)33-23(31-19)30-10-27/h2-7,19H,9H2,1H3,(H6,28,29,30,31,32,33).
What are the key properties of [5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 492.90 g/mol, XLogP of 3.44, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).