4-(2-amino-2-methylpropanoyl)-N-[1-[(4S)-4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride

C25H41ClN8O3 — CID 168971265

About 4-(2-amino-2-methylpropanoyl)-N-[1-[(4S)-4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride

4-(2-amino-2-methylpropanoyl)-N-[1-[(4S)-4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride (PubChem CID 168971265) has the molecular formula C25H41ClN8O3 and a molecular weight of 537.11 g/mol. Its IUPAC name is 4-(2-amino-2-methylpropanoyl)-N-[1-[(4S)-4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(2-amino-2-methylpropanoyl)-N-[1-[(4S)-4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride
• PubChem CID: 168971265
• Molecular Formula: C25H41ClN8O3
• Molecular Weight: 537.11 g/mol
• Exact Mass: 536.30
• IUPAC Name: 4-(2-amino-2-methylpropanoyl)-N-[1-[(4S)-4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride
• SMILES: CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(C3=CC[C@@H](CN4CCC(CN)C4)CC3)c(=O)n2)CC1.Cl
• InChI: InChI=1S/C25H40N8O3.ClH/c1-25(2,27)22(34)31-11-13-32(14-12-31)23(35)28-21-8-10-33(24(36)29-21)20-5-3-18(4-6-20)16-30-9-7-19(15-26)17-30;/h5,8,10,18-19H,3-4,6-7,9,11-17,26-27H2,1-2H3,(H,28,29,35,36);1H/t18-,19?;/m1./s1
• InChIKey: NDYKQYOMXAIIFV-KIKMZWSBSA-N
• XLogP: 1.00
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.11
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylpropanoyl)-N-[1-[(4S)-4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride?

The IUPAC name of 4-(2-amino-2-methylpropanoyl)-N-[1-[(4S)-4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride (CID 168971265) is 4-(2-amino-2-methylpropanoyl)-N-[1-[(4S)-4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride.

What is the SMILES notation for 4-(2-amino-2-methylpropanoyl)-N-[1-[(4S)-4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride?

The canonical SMILES for 4-(2-amino-2-methylpropanoyl)-N-[1-[(4S)-4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(C3=CC[C@@H](CN4CCC(CN)C4)CC3)c(=O)n2)CC1.Cl.

What is the InChIKey of 4-(2-amino-2-methylpropanoyl)-N-[1-[(4S)-4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride?

The InChIKey is NDYKQYOMXAIIFV-KIKMZWSBSA-N. The full InChI is InChI=1S/C25H40N8O3.ClH/c1-25(2,27)22(34)31-11-13-32(14-12-31)23(35)28-21-8-10-33(24(36)29-21)20-5-3-18(4-6-20)16-30-9-7-19(15-26)17-30;/h5,8,10,18-19H,3-4,6-7,9,11-17,26-27H2,1-2H3,(H,28,29,35,36);1H/t18-,19?;/m1./s1.

What are the key properties of 4-(2-amino-2-methylpropanoyl)-N-[1-[(4S)-4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride?

4-(2-amino-2-methylpropanoyl)-N-[1-[(4S)-4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride has a molecular weight of 537.11 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-2-methylpropanoyl)-N-[1-[(4S)-4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 168971265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).