N-[(2-hydroxy-1-phenylethyl)amino]-N-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide

C29H35N9O4 — CID 171486553

About N-[(2-hydroxy-1-phenylethyl)amino]-N-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide

N-[(2-hydroxy-1-phenylethyl)amino]-N-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide (PubChem CID 171486553) has the molecular formula C29H35N9O4 and a molecular weight of 573.66 g/mol. Its IUPAC name is N-[(2-hydroxy-1-phenylethyl)amino]-N-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2-hydroxy-1-phenylethyl)amino]-N-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide
• PubChem CID: 171486553
• Molecular Formula: C29H35N9O4
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.28
• IUPAC Name: N-[(2-hydroxy-1-phenylethyl)amino]-N-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide
• SMILES: CN1CCN(CC(=O)NN(NC(CO)c2ccccc2)C(=O)c2cnc(Nc3ccc4c(c3)CCNC4=O)nc2)CC1
• InChI: InChI=1S/C29H35N9O4/c1-36-11-13-37(14-12-36)18-26(40)35-38(34-25(19-39)20-5-3-2-4-6-20)28(42)22-16-31-29(32-17-22)33-23-7-8-24-21(15-23)9-10-30-27(24)41/h2-8,15-17,25,34,39H,9-14,18-19H2,1H3,(H,30,41)(H,35,40)(H,31,32,33)
• InChIKey: UBGOIGJBVAWNDT-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 155.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-1-phenylethyl)amino]-N-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide?

The IUPAC name of N-[(2-hydroxy-1-phenylethyl)amino]-N-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide (CID 171486553) is N-[(2-hydroxy-1-phenylethyl)amino]-N-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(2-hydroxy-1-phenylethyl)amino]-N-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(2-hydroxy-1-phenylethyl)amino]-N-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide is CN1CCN(CC(=O)NN(NC(CO)c2ccccc2)C(=O)c2cnc(Nc3ccc4c(c3)CCNC4=O)nc2)CC1.

What is the InChIKey of N-[(2-hydroxy-1-phenylethyl)amino]-N-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide?

The InChIKey is UBGOIGJBVAWNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O4/c1-36-11-13-37(14-12-36)18-26(40)35-38(34-25(19-39)20-5-3-2-4-6-20)28(42)22-16-31-29(32-17-22)33-23-7-8-24-21(15-23)9-10-30-27(24)41/h2-8,15-17,25,34,39H,9-14,18-19H2,1H3,(H,30,41)(H,35,40)(H,31,32,33).

What are the key properties of N-[(2-hydroxy-1-phenylethyl)amino]-N-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide?

N-[(2-hydroxy-1-phenylethyl)amino]-N-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 573.66 g/mol, XLogP of 0.47, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-hydroxy-1-phenylethyl)amino]-N-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 171486553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).