4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide

C27H42N8O3 — CID 163432783

About 4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide

4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 163432783) has the molecular formula C27H42N8O3 and a molecular weight of 526.69 g/mol. Its IUPAC name is 4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 163432783
• Molecular Formula: C27H42N8O3
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.34
• IUPAC Name: 4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide
• SMILES: CCN1C(=O)N(C)c2cnc(NC3=C(OC)CC(C)(C(=O)NCCCN(C)C)C=C3)nc2N1C1CCCC1
• InChI: InChI=1S/C27H42N8O3/c1-7-34-26(37)33(5)21-18-29-25(31-23(21)35(34)19-11-8-9-12-19)30-20-13-14-27(2,17-22(20)38-6)24(36)28-15-10-16-32(3)4/h13-14,18-19H,7-12,15-17H2,1-6H3,(H,28,36)(H,29,30,31)
• InChIKey: ARYBMBOKNOMTQQ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide (CID 163432783) is 4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide is CCN1C(=O)N(C)c2cnc(NC3=C(OC)CC(C)(C(=O)NCCCN(C)C)C=C3)nc2N1C1CCCC1.

What is the InChIKey of 4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide?

The InChIKey is ARYBMBOKNOMTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N8O3/c1-7-34-26(37)33(5)21-18-29-25(31-23(21)35(34)19-11-8-9-12-19)30-20-13-14-27(2,17-22(20)38-6)24(36)28-15-10-16-32(3)4/h13-14,18-19H,7-12,15-17H2,1-6H3,(H,28,36)(H,29,30,31).

What are the key properties of 4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide?

4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 526.69 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 163432783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).