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

C22H16BrClN8O — CID 169380228

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

[5,7-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169380228) has the molecular formula C22H16BrClN8O and a molecular weight of 523.78 g/mol. Its IUPAC name is [5,7-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169380228
• Molecular Formula: C22H16BrClN8O
• Molecular Weight: 523.78 g/mol
• Exact Mass: 522.03
• IUPAC Name: [5,7-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: N#CNC1=NC(c2cc(Br)ccc2OCc2ccc(Cl)cc2)c2c(nc(N)c(C#N)c2N)N1
• InChI: InChI=1S/C22H16BrClN8O/c23-12-3-6-16(33-9-11-1-4-13(24)5-2-11)14(7-12)19-17-18(27)15(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)
• InChIKey: FSIKAOVOFDSVDG-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 158.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.78
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The IUPAC name of [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) is [5,7-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

What is the SMILES notation for [5,7-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The canonical SMILES for [5,7-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2cc(Br)ccc2OCc2ccc(Cl)cc2)c2c(nc(N)c(C#N)c2N)N1.

What is the InChIKey of [5,7-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The InChIKey is FSIKAOVOFDSVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN8O/c23-12-3-6-16(33-9-11-1-4-13(24)5-2-11)14(7-12)19-17-18(27)15(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-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

[5,7-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 523.78 g/mol, XLogP of 4.05, 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-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169380228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).