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

C27H26N10O3 — CID 169380860

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

[5,7-diamino-6-cyano-4-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169380860) has the molecular formula C27H26N10O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-6-cyano-4-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169380860
• Molecular Formula: C27H26N10O3
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.22
• IUPAC Name: [5,7-diamino-6-cyano-4-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: COc1ccccc1C1CCN(c2ccc(C3N=C(NC#N)Nc4nc(N)c(C#N)c(N)c43)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C27H26N10O3/c1-40-21-5-3-2-4-17(21)15-8-10-36(11-9-15)19-7-6-16(12-20(19)37(38)39)24-22-23(30)18(13-28)25(31)34-26(22)35-27(33-24)32-14-29/h2-7,12,15,24H,8-11H2,1H3,(H6,30,31,32,33,34,35)
• InChIKey: LPTOIBIMCWTSCE-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 204.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	3.36
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-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The IUPAC name of [5,7-diamino-6-cyano-4-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169380860) is [5,7-diamino-6-cyano-4-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

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

The canonical SMILES for [5,7-diamino-6-cyano-4-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is COc1ccccc1C1CCN(c2ccc(C3N=C(NC#N)Nc4nc(N)c(C#N)c(N)c43)cc2[N+](=O)[O-])CC1.

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

The InChIKey is LPTOIBIMCWTSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N10O3/c1-40-21-5-3-2-4-17(21)15-8-10-36(11-9-15)19-7-6-16(12-20(19)37(38)39)24-22-23(30)18(13-28)25(31)34-26(22)35-27(33-24)32-14-29/h2-7,12,15,24H,8-11H2,1H3,(H6,30,31,32,33,34,35).

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

[5,7-diamino-6-cyano-4-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 538.57 g/mol, XLogP of 3.36, 5 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-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169380860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).