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

C26H38N8O3 — CID 154652413

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

N-[1-[4-[[(3R,4R)-4-amino-3-methylpiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 154652413) has the molecular formula C26H38N8O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[1-[4-[[(3R,4R)-4-amino-3-methylpiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[[(3R,4R)-4-amino-3-methylpiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 154652413
• Molecular Formula: C26H38N8O3
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.31
• IUPAC Name: N-[1-[4-[[(3R,4R)-4-amino-3-methylpiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: C[C@@H]1CN(Cc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)N)CC4)nc3=O)cc2)CC[C@H]1N
• InChI: InChI=1S/C26H38N8O3/c1-18-16-31(10-8-21(18)27)17-19-4-6-20(7-5-19)34-11-9-22(30-25(34)37)29-24(36)33-14-12-32(13-15-33)23(35)26(2,3)28/h4-7,9,11,18,21H,8,10,12-17,27-28H2,1-3H3,(H,29,30,36,37)/t18-,21-/m1/s1
• InChIKey: ZFDVWTHCYFHDDW-WIYYLYMNSA-N
• XLogP: 0.81
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-[[(3R,4R)-4-amino-3-methylpiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 154652413) is N-[1-[4-[[(3R,4R)-4-amino-3-methylpiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

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

The canonical SMILES for N-[1-[4-[[(3R,4R)-4-amino-3-methylpiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is C[C@@H]1CN(Cc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)N)CC4)nc3=O)cc2)CC[C@H]1N.

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

The InChIKey is ZFDVWTHCYFHDDW-WIYYLYMNSA-N. The full InChI is InChI=1S/C26H38N8O3/c1-18-16-31(10-8-21(18)27)17-19-4-6-20(7-5-19)34-11-9-22(30-25(34)37)29-24(36)33-14-12-32(13-15-33)23(35)26(2,3)28/h4-7,9,11,18,21H,8,10,12-17,27-28H2,1-3H3,(H,29,30,36,37)/t18-,21-/m1/s1.

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

N-[1-[4-[[(3R,4R)-4-amino-3-methylpiperidin-1-yl]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 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[(3R,4R)-4-amino-3-methylpiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 154652413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).