(6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C24H32N6O4S — CID 118062468

About (6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

(6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062468) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is (6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 118062468
• Molecular Formula: C24H32N6O4S
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.22
• IUPAC Name: (6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• SMILES: COc1ccc(N(C)C)cc1Nc1ncnc2[nH]c3c(c12)C[C@@H](C(=O)NCCCS(C)(=O)=O)CC3
• InChI: InChI=1S/C24H32N6O4S/c1-30(2)16-7-9-20(34-3)19(13-16)29-23-21-17-12-15(24(31)25-10-5-11-35(4,32)33)6-8-18(17)28-22(21)26-14-27-23/h7,9,13-15H,5-6,8,10-12H2,1-4H3,(H,25,31)(H2,26,27,28,29)/t15-/m0/s1
• InChIKey: CUHQCTSJXUMHFE-HNNXBMFYSA-N
• XLogP: 2.43
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The IUPAC name of (6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062468) is (6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

What is the SMILES notation for (6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The canonical SMILES for (6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is COc1ccc(N(C)C)cc1Nc1ncnc2[nH]c3c(c12)C[C@@H](C(=O)NCCCS(C)(=O)=O)CC3.

What is the InChIKey of (6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is CUHQCTSJXUMHFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-30(2)16-7-9-20(34-3)19(13-16)29-23-21-17-12-15(24(31)25-10-5-11-35(4,32)33)6-8-18(17)28-22(21)26-14-27-23/h7,9,13-15H,5-6,8,10-12H2,1-4H3,(H,25,31)(H2,26,27,28,29)/t15-/m0/s1.

What are the key properties of (6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

(6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 500.63 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).