2-[(2-amino-3-hydroxy-2-methylpropyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide

C30H35N7O4 — CID 137409219

About 2-[(2-amino-3-hydroxy-2-methylpropyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide

2-[(2-amino-3-hydroxy-2-methylpropyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 137409219) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is 2-[(2-amino-3-hydroxy-2-methylpropyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(2-amino-3-hydroxy-2-methylpropyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 137409219
• Molecular Formula: C30H35N7O4
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.28
• IUPAC Name: 2-[(2-amino-3-hydroxy-2-methylpropyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: CC(N)(CO)CNc1ccccc1C(=O)Nc1ccn(CC#Cc2ccc(C(=O)N3CCC(N)CC3)cc2)c(=O)n1
• InChI: InChI=1S/C30H35N7O4/c1-30(32,20-38)19-33-25-7-3-2-6-24(25)27(39)34-26-14-18-37(29(41)35-26)15-4-5-21-8-10-22(11-9-21)28(40)36-16-12-23(31)13-17-36/h2-3,6-11,14,18,23,33,38H,12-13,15-17,19-20,31-32H2,1H3,(H,34,35,39,41)
• InChIKey: YCYASZOCVWJLEG-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 168.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-hydroxy-2-methylpropyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of 2-[(2-amino-3-hydroxy-2-methylpropyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide (CID 137409219) is 2-[(2-amino-3-hydroxy-2-methylpropyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for 2-[(2-amino-3-hydroxy-2-methylpropyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for 2-[(2-amino-3-hydroxy-2-methylpropyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide is CC(N)(CO)CNc1ccccc1C(=O)Nc1ccn(CC#Cc2ccc(C(=O)N3CCC(N)CC3)cc2)c(=O)n1.

What is the InChIKey of 2-[(2-amino-3-hydroxy-2-methylpropyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is YCYASZOCVWJLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-30(32,20-38)19-33-25-7-3-2-6-24(25)27(39)34-26-14-18-37(29(41)35-26)15-4-5-21-8-10-22(11-9-21)28(40)36-16-12-23(31)13-17-36/h2-3,6-11,14,18,23,33,38H,12-13,15-17,19-20,31-32H2,1H3,(H,34,35,39,41).

What are the key properties of 2-[(2-amino-3-hydroxy-2-methylpropyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide?

2-[(2-amino-3-hydroxy-2-methylpropyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 557.66 g/mol, XLogP of 1.23, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-3-hydroxy-2-methylpropyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 137409219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).