(3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride

C27H41ClN8O3 — CID 154651961

About (3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride

(3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride (PubChem CID 154651961) has the molecular formula C27H41ClN8O3 and a molecular weight of 561.13 g/mol. Its IUPAC name is (3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride
• PubChem CID: 154651961
• Molecular Formula: C27H41ClN8O3
• Molecular Weight: 561.13 g/mol
• Exact Mass: 560.30
• IUPAC Name: (3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride
• SMILES: CC[C@@H]1CN(C(=O)Nc2ccn(-c3ccc(CN4CCC(N)CC4)cc3)c(=O)n2)CCN1C(=O)C(C)(C)N.Cl
• InChI: InChI=1S/C27H40N8O3.ClH/c1-4-21-18-33(15-16-34(21)24(36)27(2,3)29)25(37)30-23-11-14-35(26(38)31-23)22-7-5-19(6-8-22)17-32-12-9-20(28)10-13-32;/h5-8,11,14,20-21H,4,9-10,12-13,15-18,28-29H2,1-3H3,(H,30,31,37,38);1H/t21-;/m1./s1
• InChIKey: KCWZWGYKMQYFRM-ZMBIFBSDSA-N
• XLogP: 1.77
• 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	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride?

The IUPAC name of (3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride (CID 154651961) is (3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride.

What is the SMILES notation for (3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride?

The canonical SMILES for (3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride is CC[C@@H]1CN(C(=O)Nc2ccn(-c3ccc(CN4CCC(N)CC4)cc3)c(=O)n2)CCN1C(=O)C(C)(C)N.Cl.

What is the InChIKey of (3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride?

The InChIKey is KCWZWGYKMQYFRM-ZMBIFBSDSA-N. The full InChI is InChI=1S/C27H40N8O3.ClH/c1-4-21-18-33(15-16-34(21)24(36)27(2,3)29)25(37)30-23-11-14-35(26(38)31-23)22-7-5-19(6-8-22)17-32-12-9-20(28)10-13-32;/h5-8,11,14,20-21H,4,9-10,12-13,15-18,28-29H2,1-3H3,(H,30,31,37,38);1H/t21-;/m1./s1.

What are the key properties of (3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride?

(3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride has a molecular weight of 561.13 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-(2-amino-2-methylpropanoyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-3-ethylpiperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154651961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).