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

C19H18N10O3 — CID 169380085

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

[5,7-diamino-6-cyano-4-(5-morpholin-4-yl-2-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169380085) has the molecular formula C19H18N10O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-(5-morpholin-4-yl-2-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-6-cyano-4-(5-morpholin-4-yl-2-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169380085
• Molecular Formula: C19H18N10O3
• Molecular Weight: 434.42 g/mol
• Exact Mass: 434.16
• IUPAC Name: [5,7-diamino-6-cyano-4-(5-morpholin-4-yl-2-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: N#CNC1=NC(c2cc(N3CCOCC3)ccc2[N+](=O)[O-])c2c(nc(N)c(C#N)c2N)N1
• InChI: InChI=1S/C19H18N10O3/c20-8-12-15(22)14-16(25-19(24-9-21)27-18(14)26-17(12)23)11-7-10(1-2-13(11)29(30)31)28-3-5-32-6-4-28/h1-2,7,16H,3-6H2,(H6,22,23,24,25,26,27)
• InChIKey: LDZUEVXCEMBYBC-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 204.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.42
LogP ≤ 5	0.80
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-(5-morpholin-4-yl-2-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The IUPAC name of [5,7-diamino-6-cyano-4-(5-morpholin-4-yl-2-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169380085) is [5,7-diamino-6-cyano-4-(5-morpholin-4-yl-2-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

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

The canonical SMILES for [5,7-diamino-6-cyano-4-(5-morpholin-4-yl-2-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2cc(N3CCOCC3)ccc2[N+](=O)[O-])c2c(nc(N)c(C#N)c2N)N1.

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

The InChIKey is LDZUEVXCEMBYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N10O3/c20-8-12-15(22)14-16(25-19(24-9-21)27-18(14)26-17(12)23)11-7-10(1-2-13(11)29(30)31)28-3-5-32-6-4-28/h1-2,7,16H,3-6H2,(H6,22,23,24,25,26,27).

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

[5,7-diamino-6-cyano-4-(5-morpholin-4-yl-2-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 434.42 g/mol, XLogP of 0.80, 3 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-(5-morpholin-4-yl-2-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169380085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).