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

C23H28FN5O5S — CID 118062477

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

(6S)-4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062477) has the molecular formula C23H28FN5O5S and a molecular weight of 505.57 g/mol. Its IUPAC name is (6S)-4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 118062477
• Molecular Formula: C23H28FN5O5S
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.18
• IUPAC Name: (6S)-4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• SMILES: CS(=O)(=O)CCCNC(=O)[C@H]1CCc2[nH]c3ncnc(Nc4ccc(F)cc4OCCO)c3c2C1
• InChI: InChI=1S/C23H28FN5O5S/c1-35(32,33)10-2-7-25-23(31)14-3-5-17-16(11-14)20-21(28-17)26-13-27-22(20)29-18-6-4-15(24)12-19(18)34-9-8-30/h4,6,12-14,30H,2-3,5,7-11H2,1H3,(H,25,31)(H2,26,27,28,29)/t14-/m0/s1
• InChIKey: RCBUNNIXIKJAOF-AWEZNQCLSA-N
• XLogP: 1.87
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S)-4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062477) is (6S)-4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

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

The canonical SMILES for (6S)-4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CS(=O)(=O)CCCNC(=O)[C@H]1CCc2[nH]c3ncnc(Nc4ccc(F)cc4OCCO)c3c2C1.

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

The InChIKey is RCBUNNIXIKJAOF-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H28FN5O5S/c1-35(32,33)10-2-7-25-23(31)14-3-5-17-16(11-14)20-21(28-17)26-13-27-22(20)29-18-6-4-15(24)12-19(18)34-9-8-30/h4,6,12-14,30H,2-3,5,7-11H2,1H3,(H,25,31)(H2,26,27,28,29)/t14-/m0/s1.

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

(6S)-4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 1.87, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).