4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride

C27H41ClN8O3 — CID 154652341

About 4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride

4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride (PubChem CID 154652341) has the molecular formula C27H41ClN8O3 and a molecular weight of 561.13 g/mol. Its IUPAC name is 4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride
• PubChem CID: 154652341
• Molecular Formula: C27H41ClN8O3
• Molecular Weight: 561.13 g/mol
• Exact Mass: 560.30
• IUPAC Name: 4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride
• SMILES: CC(C)[C@](C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CCC(N)CC4)cc3)c(=O)n2)CC1.Cl
• InChI: InChI=1S/C27H40N8O3.ClH/c1-19(2)27(3,29)24(36)33-14-16-34(17-15-33)25(37)30-23-10-13-35(26(38)31-23)22-6-4-20(5-7-22)18-32-11-8-21(28)9-12-32;/h4-7,10,13,19,21H,8-9,11-12,14-18,28-29H2,1-3H3,(H,30,31,37,38);1H/t27-;/m0./s1
• InChIKey: ZVQZGRBMQAZOCC-YCBFMBTMSA-N
• XLogP: 1.63
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.13
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride?

The IUPAC name of 4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride (CID 154652341) is 4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride.

What is the SMILES notation for 4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride?

The canonical SMILES for 4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride is CC(C)[C@](C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CCC(N)CC4)cc3)c(=O)n2)CC1.Cl.

What is the InChIKey of 4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride?

The InChIKey is ZVQZGRBMQAZOCC-YCBFMBTMSA-N. The full InChI is InChI=1S/C27H40N8O3.ClH/c1-19(2)27(3,29)24(36)33-14-16-34(17-15-33)25(37)30-23-10-13-35(26(38)31-23)22-6-4-20(5-7-22)18-32-11-8-21(28)9-12-32;/h4-7,10,13,19,21H,8-9,11-12,14-18,28-29H2,1-3H3,(H,30,31,37,38);1H/t27-;/m0./s1.

What are the key properties of 4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride?

4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride has a molecular weight of 561.13 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-amino-2,3-dimethylbutanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154652341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).