[1-[6-[(2R)-4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane

C47H56F3N9O2S — CID 155308232

About [1-[6-[(2R)-4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane

[1-[6-[(2R)-4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 155308232) has the molecular formula C47H56F3N9O2S and a molecular weight of 868.09 g/mol. Its IUPAC name is [1-[6-[(2R)-4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [1-[6-[(2R)-4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane
• PubChem CID: 155308232
• Molecular Formula: C47H56F3N9O2S
• Molecular Weight: 868.09 g/mol
• Exact Mass: 867.42
• IUPAC Name: [1-[6-[(2R)-4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane
• SMILES: [H]N=[S@](C)(=O)C1(c2cc(N3CCN(CCCCCOc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)C[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
• InChI: InChI=1S/C47H56F3N9O2S/c1-29-23-35-32-11-7-8-12-38(32)54-42(35)43(59(29)28-46(3,4)50)41-36(48)24-31(25-37(41)49)61-22-10-6-9-19-57-20-21-58(30(2)27-57)40-26-39(47(15-16-47)62(5,51)60)55-45(56-40)34-14-18-53-44-33(34)13-17-52-44/h7-8,11-14,17-18,24-26,29-30,43,51,54H,6,9-10,15-16,19-23,27-28H2,1-5H3,(H,52,53)/t29-,30-,43-,62-/m1/s1
• InChIKey: XTEAIWSHKGYNLJ-VYXZPKOTSA-N
• XLogP: 9.29
• TPSA: 130.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.09
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[6-[(2R)-4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane?

The IUPAC name of [1-[6-[(2R)-4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane (CID 155308232) is [1-[6-[(2R)-4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane.

What is the SMILES notation for [1-[6-[(2R)-4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane?

The canonical SMILES for [1-[6-[(2R)-4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane is [H]N=[S@](C)(=O)C1(c2cc(N3CCN(CCCCCOc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)C[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1.

What is the InChIKey of [1-[6-[(2R)-4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane?

The InChIKey is XTEAIWSHKGYNLJ-VYXZPKOTSA-N. The full InChI is InChI=1S/C47H56F3N9O2S/c1-29-23-35-32-11-7-8-12-38(32)54-42(35)43(59(29)28-46(3,4)50)41-36(48)24-31(25-37(41)49)61-22-10-6-9-19-57-20-21-58(30(2)27-57)40-26-39(47(15-16-47)62(5,51)60)55-45(56-40)34-14-18-53-44-33(34)13-17-52-44/h7-8,11-14,17-18,24-26,29-30,43,51,54H,6,9-10,15-16,19-23,27-28H2,1-5H3,(H,52,53)/t29-,30-,43-,62-/m1/s1.

What are the key properties of [1-[6-[(2R)-4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane?

[1-[6-[(2R)-4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 868.09 g/mol, XLogP of 9.29, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[(2R)-4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 155308232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).