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

C23H19N9O4 — CID 169379350

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

[5,7-diamino-6-cyano-4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379350) has the molecular formula C23H19N9O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-6-cyano-4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169379350
• Molecular Formula: C23H19N9O4
• Molecular Weight: 485.46 g/mol
• Exact Mass: 485.16
• IUPAC Name: [5,7-diamino-6-cyano-4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: COc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1COc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H19N9O4/c1-35-16-7-6-12(8-13(16)10-36-17-5-3-2-4-15(17)32(33)34)20-18-19(26)14(9-24)21(27)30-22(18)31-23(29-20)28-11-25/h2-8,20H,10H2,1H3,(H6,26,27,28,29,30,31)
• InChIKey: GABKPZRPSUXGAO-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 210.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.46
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The IUPAC name of [5,7-diamino-6-cyano-4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379350) is [5,7-diamino-6-cyano-4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

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

The canonical SMILES for [5,7-diamino-6-cyano-4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is COc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1COc1ccccc1[N+](=O)[O-].

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

The InChIKey is GABKPZRPSUXGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N9O4/c1-35-16-7-6-12(8-13(16)10-36-17-5-3-2-4-15(17)32(33)34)20-18-19(26)14(9-24)21(27)30-22(18)31-23(29-20)28-11-25/h2-8,20H,10H2,1H3,(H6,26,27,28,29,30,31).

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

[5,7-diamino-6-cyano-4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 485.46 g/mol, XLogP of 2.56, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-diamino-6-cyano-4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).