(2S)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2-methylpiperazine-1-carboxamide;hydrochloride

C26H39ClN8O3 — CID 154651317

About (2S)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2-methylpiperazine-1-carboxamide;hydrochloride

(2S)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2-methylpiperazine-1-carboxamide;hydrochloride (PubChem CID 154651317) has the molecular formula C26H39ClN8O3 and a molecular weight of 547.10 g/mol. Its IUPAC name is (2S)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2-methylpiperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
• PubChem CID: 154651317
• Molecular Formula: C26H39ClN8O3
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.28
• IUPAC Name: (2S)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
• SMILES: C[C@H]1CN(C(=O)C(C)(C)N)CCN1C(=O)Nc1ccn(-c2ccc(CN3CCC(N)CC3)cc2)c(=O)n1.Cl
• InChI: InChI=1S/C26H38N8O3.ClH/c1-18-16-32(23(35)26(2,3)28)14-15-33(18)24(36)29-22-10-13-34(25(37)30-22)21-6-4-19(5-7-21)17-31-11-8-20(27)9-12-31;/h4-7,10,13,18,20H,8-9,11-12,14-17,27-28H2,1-3H3,(H,29,30,36,37);1H/t18-;/m0./s1
• InChIKey: FVVOTPSOAQDWHH-FERBBOLQSA-N
• XLogP: 1.38
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2-methylpiperazine-1-carboxamide;hydrochloride (CID 154651317) is (2S)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2-methylpiperazine-1-carboxamide;hydrochloride.

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

The canonical SMILES for (2S)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2-methylpiperazine-1-carboxamide;hydrochloride is C[C@H]1CN(C(=O)C(C)(C)N)CCN1C(=O)Nc1ccn(-c2ccc(CN3CCC(N)CC3)cc2)c(=O)n1.Cl.

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

The InChIKey is FVVOTPSOAQDWHH-FERBBOLQSA-N. The full InChI is InChI=1S/C26H38N8O3.ClH/c1-18-16-32(23(35)26(2,3)28)14-15-33(18)24(36)29-22-10-13-34(25(37)30-22)21-6-4-19(5-7-21)17-31-11-8-20(27)9-12-31;/h4-7,10,13,18,20H,8-9,11-12,14-17,27-28H2,1-3H3,(H,29,30,36,37);1H/t18-;/m0./s1.

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

(2S)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2-methylpiperazine-1-carboxamide;hydrochloride has a molecular weight of 547.10 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2-methylpiperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154651317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).