(3R)-3-(aminomethyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride

C22H32ClN7O2 — CID 154652637

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

(3R)-3-(aminomethyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride (PubChem CID 154652637) has the molecular formula C22H32ClN7O2 and a molecular weight of 462.00 g/mol. Its IUPAC name is (3R)-3-(aminomethyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (3R)-3-(aminomethyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride
• PubChem CID: 154652637
• Molecular Formula: C22H32ClN7O2
• Molecular Weight: 462.00 g/mol
• Exact Mass: 461.23
• IUPAC Name: (3R)-3-(aminomethyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride
• SMILES: Cl.NC[C@H]1CCN(C(=O)Nc2ccn(-c3ccc(CN4CCC(N)CC4)cc3)c(=O)n2)C1
• InChI: InChI=1S/C22H31N7O2.ClH/c23-13-17-5-11-28(15-17)21(30)25-20-8-12-29(22(31)26-20)19-3-1-16(2-4-19)14-27-9-6-18(24)7-10-27;/h1-4,8,12,17-18H,5-7,9-11,13-15,23-24H2,(H,25,26,30,31);1H/t17-;/m1./s1
• InChIKey: SHDPVXFRGUUPOT-UNTBIKODSA-N
• XLogP: 1.39
• TPSA: 122.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.00
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R)-3-(aminomethyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride (CID 154652637) is (3R)-3-(aminomethyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride.

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

The canonical SMILES for (3R)-3-(aminomethyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride is Cl.NC[C@H]1CCN(C(=O)Nc2ccn(-c3ccc(CN4CCC(N)CC4)cc3)c(=O)n2)C1.

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

The InChIKey is SHDPVXFRGUUPOT-UNTBIKODSA-N. The full InChI is InChI=1S/C22H31N7O2.ClH/c23-13-17-5-11-28(15-17)21(30)25-20-8-12-29(22(31)26-20)19-3-1-16(2-4-19)14-27-9-6-18(24)7-10-27;/h1-4,8,12,17-18H,5-7,9-11,13-15,23-24H2,(H,25,26,30,31);1H/t17-;/m1./s1.

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

(3R)-3-(aminomethyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride has a molecular weight of 462.00 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(aminomethyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154652637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).