N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

C28H42N8O3 — CID 154650805

About N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 154650805) has the molecular formula C28H42N8O3 and a molecular weight of 538.70 g/mol. Its IUPAC name is N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 154650805
• Molecular Formula: C28H42N8O3
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.34
• IUPAC Name: N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)NC1CCC(N)CC1
• InChI: InChI=1S/C28H42N8O3/c1-19(31-22-8-6-21(29)7-9-22)18-20-4-10-23(11-5-20)36-13-12-24(33-27(36)39)32-26(38)35-16-14-34(15-17-35)25(37)28(2,3)30/h4-5,10-13,19,21-22,31H,6-9,14-18,29-30H2,1-3H3,(H,32,33,38,39)
• InChIKey: OWOUUEYUCPWVQZ-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 151.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 154650805) is N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)NC1CCC(N)CC1.

What is the InChIKey of N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The InChIKey is OWOUUEYUCPWVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N8O3/c1-19(31-22-8-6-21(29)7-9-22)18-20-4-10-23(11-5-20)36-13-12-24(33-27(36)39)32-26(38)35-16-14-34(15-17-35)25(37)28(2,3)30/h4-5,10-13,19,21-22,31H,6-9,14-18,29-30H2,1-3H3,(H,32,33,38,39).

What are the key properties of N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 538.70 g/mol, XLogP of 1.44, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 154650805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).