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

C26H33N7O3 — CID 153407345

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

6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyrimidine-4-carboxamide (PubChem CID 153407345) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyrimidine-4-carboxamide
• PubChem CID: 153407345
• Molecular Formula: C26H33N7O3
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.26
• IUPAC Name: 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyrimidine-4-carboxamide
• SMILES: CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4c([nH]c5ccccc45)C3)ncn2)CC1
• InChI: InChI=1S/C26H33N7O3/c1-17(34)33-10-6-18(7-11-33)30-25-12-23(28-16-29-25)26(36)27-13-19(35)14-32-9-8-21-20-4-2-3-5-22(20)31-24(21)15-32/h2-5,12,16,18-19,31,35H,6-11,13-15H2,1H3,(H,27,36)(H,28,29,30)/t19-/m0/s1
• InChIKey: RUILVENRLKOEQO-IBGZPJMESA-N
• XLogP: 1.53
• TPSA: 126.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyrimidine-4-carboxamide (CID 153407345) is 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyrimidine-4-carboxamide.

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

The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyrimidine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4c([nH]c5ccccc45)C3)ncn2)CC1.

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

The InChIKey is RUILVENRLKOEQO-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33N7O3/c1-17(34)33-10-6-18(7-11-33)30-25-12-23(28-16-29-25)26(36)27-13-19(35)14-32-9-8-21-20-4-2-3-5-22(20)31-24(21)15-32/h2-5,12,16,18-19,31,35H,6-11,13-15H2,1H3,(H,27,36)(H,28,29,30)/t19-/m0/s1.

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

6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyrimidine-4-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 1.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-2-hydroxy-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 153407345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).