N-[1-[4-[[[(3R)-3-aminocyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

C26H38N8O3 — CID 154651719

About N-[1-[4-[[[(3R)-3-aminocyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[[[(3R)-3-aminocyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 154651719) has the molecular formula C26H38N8O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[1-[4-[[[(3R)-3-aminocyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[[[(3R)-3-aminocyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 154651719
• Molecular Formula: C26H38N8O3
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.31
• IUPAC Name: N-[1-[4-[[[(3R)-3-aminocyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CNC4CCC[C@@H](N)C4)cc3)c(=O)n2)CC1
• InChI: InChI=1S/C26H38N8O3/c1-26(2,28)23(35)32-12-14-33(15-13-32)24(36)30-22-10-11-34(25(37)31-22)21-8-6-18(7-9-21)17-29-20-5-3-4-19(27)16-20/h6-11,19-20,29H,3-5,12-17,27-28H2,1-2H3,(H,30,31,36,37)/t19-,20?/m1/s1
• InChIKey: PHDSNPFZYYGABS-FIWHBWSRSA-N
• XLogP: 1.01
• TPSA: 151.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[[(3R)-3-aminocyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[[[(3R)-3-aminocyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 154651719) is N-[1-[4-[[[(3R)-3-aminocyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[[[(3R)-3-aminocyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[[[(3R)-3-aminocyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CNC4CCC[C@@H](N)C4)cc3)c(=O)n2)CC1.

What is the InChIKey of N-[1-[4-[[[(3R)-3-aminocyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The InChIKey is PHDSNPFZYYGABS-FIWHBWSRSA-N. The full InChI is InChI=1S/C26H38N8O3/c1-26(2,28)23(35)32-12-14-33(15-13-32)24(36)30-22-10-11-34(25(37)31-22)21-8-6-18(7-9-21)17-29-20-5-3-4-19(27)16-20/h6-11,19-20,29H,3-5,12-17,27-28H2,1-2H3,(H,30,31,36,37)/t19-,20?/m1/s1.

What are the key properties of N-[1-[4-[[[(3R)-3-aminocyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

N-[1-[4-[[[(3R)-3-aminocyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 1.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[[(3R)-3-aminocyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 154651719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).