N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride

C27H31Cl3N6O2 — CID 68893066

About N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride

N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride (PubChem CID 68893066) has the molecular formula C27H31Cl3N6O2 and a molecular weight of 577.94 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride
• PubChem CID: 68893066
• Molecular Formula: C27H31Cl3N6O2
• Molecular Weight: 577.94 g/mol
• Exact Mass: 576.16
• IUPAC Name: N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride
• SMILES: Cc1nn2c(=O)n(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(Cl)cc3)nc2c1Cl.Cl
• InChI: InChI=1S/C27H30Cl2N6O2.ClH/c1-17(2)23(33(15-7-14-30)26(36)20-10-12-21(28)13-11-20)25-31-24-22(29)18(3)32-35(24)27(37)34(25)16-19-8-5-4-6-9-19;/h4-6,8-13,17,23H,7,14-16,30H2,1-3H3;1H/t23-;/m1./s1
• InChIKey: LWLXDVUMVAVMJR-GNAFDRTKSA-N
• XLogP: 5.16
• TPSA: 98.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.94
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride?

The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride (CID 68893066) is N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride.

What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride?

The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride is Cc1nn2c(=O)n(Cc3ccccc3)c([C@@H](C(C)C)N(CCCN)C(=O)c3ccc(Cl)cc3)nc2c1Cl.Cl.

What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride?

The InChIKey is LWLXDVUMVAVMJR-GNAFDRTKSA-N. The full InChI is InChI=1S/C27H30Cl2N6O2.ClH/c1-17(2)23(33(15-7-14-30)26(36)20-10-12-21(28)13-11-20)25-31-24-22(29)18(3)32-35(24)27(37)34(25)16-19-8-5-4-6-9-19;/h4-6,8-13,17,23H,7,14-16,30H2,1-3H3;1H/t23-;/m1./s1.

What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride?

N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride has a molecular weight of 577.94 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-8-chloro-7-methyl-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-chlorobenzamide;hydrochloride is sourced from PubChem (CID 68893066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).