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

C22H16ClFN8O — CID 169379846

IUPAC[5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2ccccc2OCc2ccc(F)cc2Cl)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C22H16ClFN8O/c23-15-7-12(24)6-5-11(15)9-33-16-4-2-1-3-13(16)19-17-18(27)14(8-25)20(28)31-21(17)32-22(30-19)29-10-26/h1-7,19H,9H2,(H6,27,28,29,30,31,32)
InChIKeyFKEIHODCYPYWDM-UHFFFAOYSA-N
MW462.88 g/mol
LogP3.43
Rot. Bonds4

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

[5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379846) has the molecular formula C22H16ClFN8O and a molecular weight of 462.88 g/mol. Its IUPAC name is [5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-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]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169379846
Molecular FormulaC22H16ClFN8O
Molecular Weight462.88 g/mol
Exact Mass462.11
IUPAC Name[5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2ccccc2OCc2ccc(F)cc2Cl)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C22H16ClFN8O/c23-15-7-12(24)6-5-11(15)9-33-16-4-2-1-3-13(16)19-17-18(27)14(8-25)20(28)31-21(17)32-22(30-19)29-10-26/h1-7,19H,9H2,(H6,27,28,29,30,31,32)
InChIKeyFKEIHODCYPYWDM-UHFFFAOYSA-N
XLogP3.43
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 53.43
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-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379860
[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-[2-[(4-bromophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379851
[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-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-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378709
[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-[3-[(2-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379634
[5,7-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380228
[5,7-diamino-6-cyano-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380187
[5,7-diamino-6-cyano-4-[2-(2-fluorophenyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379386
[5,7-diamino-6-cyano-4-[2-[(dimethylamino)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380365

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-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]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379846) is [5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-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]phenyl]-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]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2ccccc2OCc2ccc(F)cc2Cl)c2c(nc(N)c(C#N)c2N)N1.
What is the InChIKey of [5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is FKEIHODCYPYWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN8O/c23-15-7-12(24)6-5-11(15)9-33-16-4-2-1-3-13(16)19-17-18(27)14(8-25)20(28)31-21(17)32-22(30-19)29-10-26/h1-7,19H,9H2,(H6,27,28,29,30,31,32).
What are the key properties of [5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 462.88 g/mol, XLogP of 3.43, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).