N-[1-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

C26H38N8O3 — CID 154651874

About N-[1-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 154651874) has the molecular formula C26H38N8O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[1-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 154651874
• Molecular Formula: C26H38N8O3
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.31
• IUPAC Name: N-[1-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCN[C@@H]4CC[C@H](N)C4)cc3)c(=O)n2)CC1
• InChI: InChI=1S/C26H38N8O3/c1-26(2,28)23(35)32-13-15-33(16-14-32)24(36)30-22-10-12-34(25(37)31-22)21-7-3-18(4-8-21)9-11-29-20-6-5-19(27)17-20/h3-4,7-8,10,12,19-20,29H,5-6,9,11,13-17,27-28H2,1-2H3,(H,30,31,36,37)/t19-,20+/m0/s1
• InChIKey: POGQWNWPEJIWRX-VQTJNVASSA-N
• XLogP: 0.66
• TPSA: 151.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 154651874) is N-[1-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

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

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

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

The InChIKey is POGQWNWPEJIWRX-VQTJNVASSA-N. The full InChI is InChI=1S/C26H38N8O3/c1-26(2,28)23(35)32-13-15-33(16-14-32)24(36)30-22-10-12-34(25(37)31-22)21-7-3-18(4-8-21)9-11-29-20-6-5-19(27)17-20/h3-4,7-8,10,12,19-20,29H,5-6,9,11,13-17,27-28H2,1-2H3,(H,30,31,36,37)/t19-,20+/m0/s1.

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

N-[1-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 0.66, 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-[[(1R,3S)-3-aminocyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 154651874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).