N-[1-[4-[1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

C23H33N7O2 — CID 154651457

About N-[1-[4-[1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

N-[1-[4-[1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 154651457) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[1-[4-[1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 154651457
• Molecular Formula: C23H33N7O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.27
• IUPAC Name: N-[1-[4-[1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: CC(CN1CC[C@@H](CN)C1)c1ccc(-n2ccc(NC(=O)N3CCNCC3)nc2=O)cc1
• InChI: InChI=1S/C23H33N7O2/c1-17(15-28-10-6-18(14-24)16-28)19-2-4-20(5-3-19)30-11-7-21(27-23(30)32)26-22(31)29-12-8-25-9-13-29/h2-5,7,11,17-18,25H,6,8-10,12-16,24H2,1H3,(H,26,27,31,32)/t17?,18-/m0/s1
• InChIKey: XYCWAGGVRLOLDD-ZVAWYAOSSA-N
• XLogP: 1.05
• TPSA: 108.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (CID 154651457) is N-[1-[4-[1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is CC(CN1CC[C@@H](CN)C1)c1ccc(-n2ccc(NC(=O)N3CCNCC3)nc2=O)cc1.

What is the InChIKey of N-[1-[4-[1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The InChIKey is XYCWAGGVRLOLDD-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H33N7O2/c1-17(15-28-10-6-18(14-24)16-28)19-2-4-20(5-3-19)30-11-7-21(27-23(30)32)26-22(31)29-12-8-25-9-13-29/h2-5,7,11,17-18,25H,6,8-10,12-16,24H2,1H3,(H,26,27,31,32)/t17?,18-/m0/s1.

What are the key properties of N-[1-[4-[1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

N-[1-[4-[1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 154651457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).