N-[1-[4-[1-amino-2-(azetidin-3-ylamino)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride

C24H34ClN9O4 — CID 154652630

About N-[1-[4-[1-amino-2-(azetidin-3-ylamino)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride

N-[1-[4-[1-amino-2-(azetidin-3-ylamino)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 154652630) has the molecular formula C24H34ClN9O4 and a molecular weight of 548.05 g/mol. Its IUPAC name is N-[1-[4-[1-amino-2-(azetidin-3-ylamino)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[4-[1-amino-2-(azetidin-3-ylamino)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• PubChem CID: 154652630
• Molecular Formula: C24H34ClN9O4
• Molecular Weight: 548.05 g/mol
• Exact Mass: 547.24
• IUPAC Name: N-[1-[4-[1-amino-2-(azetidin-3-ylamino)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• SMILES: CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C(N)C(=O)NC4CNC4)cc3)c(=O)n2)CC1.Cl
• InChI: InChI=1S/C24H33N9O4.ClH/c1-24(2,26)21(35)31-9-11-32(12-10-31)22(36)29-18-7-8-33(23(37)30-18)17-5-3-15(4-6-17)19(25)20(34)28-16-13-27-14-16;/h3-8,16,19,27H,9-14,25-26H2,1-2H3,(H,28,34)(H,29,30,36,37);1H
• InChIKey: CNNILQUUCDOUKC-UHFFFAOYSA-N
• XLogP: -0.84
• TPSA: 180.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.05
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-amino-2-(azetidin-3-ylamino)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The IUPAC name of N-[1-[4-[1-amino-2-(azetidin-3-ylamino)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (CID 154652630) is N-[1-[4-[1-amino-2-(azetidin-3-ylamino)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

What is the SMILES notation for N-[1-[4-[1-amino-2-(azetidin-3-ylamino)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The canonical SMILES for N-[1-[4-[1-amino-2-(azetidin-3-ylamino)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C(N)C(=O)NC4CNC4)cc3)c(=O)n2)CC1.Cl.

What is the InChIKey of N-[1-[4-[1-amino-2-(azetidin-3-ylamino)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The InChIKey is CNNILQUUCDOUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N9O4.ClH/c1-24(2,26)21(35)31-9-11-32(12-10-31)22(36)29-18-7-8-33(23(37)30-18)17-5-3-15(4-6-17)19(25)20(34)28-16-13-27-14-16;/h3-8,16,19,27H,9-14,25-26H2,1-2H3,(H,28,34)(H,29,30,36,37);1H.

What are the key properties of N-[1-[4-[1-amino-2-(azetidin-3-ylamino)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

N-[1-[4-[1-amino-2-(azetidin-3-ylamino)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 548.05 g/mol, XLogP of -0.84, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[1-amino-2-(azetidin-3-ylamino)-2-oxoethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154652630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).