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

C22H17N9O3 — CID 169379960

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

[5,7-diamino-6-cyano-4-[3-[(4-nitrophenyl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379960) has the molecular formula C22H17N9O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[3-[(4-nitrophenyl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-6-cyano-4-[3-[(4-nitrophenyl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169379960
• Molecular Formula: C22H17N9O3
• Molecular Weight: 455.44 g/mol
• Exact Mass: 455.15
• IUPAC Name: [5,7-diamino-6-cyano-4-[3-[(4-nitrophenyl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: N#CNC1=NC(c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)c2c(nc(N)c(C#N)c2N)N1
• InChI: InChI=1S/C22H17N9O3/c23-9-16-18(25)17-19(28-22(27-11-24)30-21(17)29-20(16)26)13-2-1-3-15(8-13)34-10-12-4-6-14(7-5-12)31(32)33/h1-8,19H,10H2,(H6,25,26,27,28,29,30)
• InChIKey: FRTQIELWGBDYAB-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 201.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.44
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5,7-diamino-6-cyano-4-[3-[(4-nitrophenyl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379960) is [5,7-diamino-6-cyano-4-[3-[(4-nitrophenyl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

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

The canonical SMILES for [5,7-diamino-6-cyano-4-[3-[(4-nitrophenyl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)c2c(nc(N)c(C#N)c2N)N1.

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

The InChIKey is FRTQIELWGBDYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N9O3/c23-9-16-18(25)17-19(28-22(27-11-24)30-21(17)29-20(16)26)13-2-1-3-15(8-13)34-10-12-4-6-14(7-5-12)31(32)33/h1-8,19H,10H2,(H6,25,26,27,28,29,30).

What are the key properties of [5,7-diamino-6-cyano-4-[3-[(4-nitrophenyl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

[5,7-diamino-6-cyano-4-[3-[(4-nitrophenyl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 455.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-diamino-6-cyano-4-[3-[(4-nitrophenyl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).