6-(cyclobutylamino)-N-[2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide

C28H38N8O2 — CID 135331056

About 6-(cyclobutylamino)-N-[2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide

6-(cyclobutylamino)-N-[2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide (PubChem CID 135331056) has the molecular formula C28H38N8O2 and a molecular weight of 518.67 g/mol. Its IUPAC name is 6-(cyclobutylamino)-N-[2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-(cyclobutylamino)-N-[2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
• PubChem CID: 135331056
• Molecular Formula: C28H38N8O2
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.31
• IUPAC Name: 6-(cyclobutylamino)-N-[2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
• SMILES: CN1CCN(c2nc(NC3CCC3)cc(C(=O)NCC(O)CN3CCc4c([nH]c5ccccc45)C3)n2)CC1
• InChI: InChI=1S/C28H38N8O2/c1-34-11-13-36(14-12-34)28-32-24(15-26(33-28)30-19-5-4-6-19)27(38)29-16-20(37)17-35-10-9-22-21-7-2-3-8-23(21)31-25(22)18-35/h2-3,7-8,15,19-20,31,37H,4-6,9-14,16-18H2,1H3,(H,29,38)(H,30,32,33)
• InChIKey: CCWDVVMHKNOXPU-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 112.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(cyclobutylamino)-N-[2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide?

The IUPAC name of 6-(cyclobutylamino)-N-[2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide (CID 135331056) is 6-(cyclobutylamino)-N-[2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide.

What is the SMILES notation for 6-(cyclobutylamino)-N-[2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide?

The canonical SMILES for 6-(cyclobutylamino)-N-[2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide is CN1CCN(c2nc(NC3CCC3)cc(C(=O)NCC(O)CN3CCc4c([nH]c5ccccc45)C3)n2)CC1.

What is the InChIKey of 6-(cyclobutylamino)-N-[2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide?

The InChIKey is CCWDVVMHKNOXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O2/c1-34-11-13-36(14-12-34)28-32-24(15-26(33-28)30-19-5-4-6-19)27(38)29-16-20(37)17-35-10-9-22-21-7-2-3-8-23(21)31-25(22)18-35/h2-3,7-8,15,19-20,31,37H,4-6,9-14,16-18H2,1H3,(H,29,38)(H,30,32,33).

What are the key properties of 6-(cyclobutylamino)-N-[2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide?

6-(cyclobutylamino)-N-[2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 518.67 g/mol, XLogP of 1.82, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclobutylamino)-N-[2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 135331056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).