[1-[6-[(2R)-4-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane

C44H63F2N7O2S — CID 155308430

IUPAC[1-[6-[(2R)-4-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]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(CCCCCO[C@H]4CC[C@H]5[C@@H]6CC[C@H]7CC(F)(F)CC[C@]7(C)[C@H]6CC[C@]45C)C[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C44H63F2N7O2S/c1-29-28-52(23-24-53(29)38-26-36(43(17-18-43)56(4,47)54)50-40(51-38)32-14-21-49-39-31(32)13-20-48-39)22-6-5-7-25-55-37-11-10-34-33-9-8-30-27-44(45,46)19-16-41(30,2)35(33)12-15-42(34,37)3/h13-14,20-21,26,29-30,33-35,37,47H,5-12,15-19,22-25,27-28H2,1-4H3,(H,48,49)/t29-,30+,33+,34+,35+,37+,41+,42+,56-/m1/s1
InChIKeyYMJJYPIPIWOYFI-IQWGAHIBSA-N
MW792.10 g/mol
LogP9.43
Rot. Bonds11

About [1-[6-[(2R)-4-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]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-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]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 155308430) has the molecular formula C44H63F2N7O2S and a molecular weight of 792.10 g/mol. Its IUPAC name is [1-[6-[(2R)-4-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]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-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane
PubChem CID155308430
Molecular FormulaC44H63F2N7O2S
Molecular Weight792.10 g/mol
Exact Mass791.47
IUPAC Name[1-[6-[(2R)-4-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]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(CCCCCO[C@H]4CC[C@H]5[C@@H]6CC[C@H]7CC(F)(F)CC[C@]7(C)[C@H]6CC[C@]45C)C[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C44H63F2N7O2S/c1-29-28-52(23-24-53(29)38-26-36(43(17-18-43)56(4,47)54)50-40(51-38)32-14-21-49-39-31(32)13-20-48-39)22-6-5-7-25-55-37-11-10-34-33-9-8-30-27-44(45,46)19-16-41(30,2)35(33)12-15-42(34,37)3/h13-14,20-21,26,29-30,33-35,37,47H,5-12,15-19,22-25,27-28H2,1-4H3,(H,48,49)/t29-,30+,33+,34+,35+,37+,41+,42+,56-/m1/s1
InChIKeyYMJJYPIPIWOYFI-IQWGAHIBSA-N
XLogP9.43
TPSA111.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.10
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[6-[(2R)-4-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[(2R)-4-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]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-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl]-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane (CID 155308430) is [1-[6-[(2R)-4-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]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-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]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-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]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(CCCCCO[C@H]4CC[C@H]5[C@@H]6CC[C@H]7CC(F)(F)CC[C@]7(C)[C@H]6CC[C@]45C)C[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)CC1.
What is the InChIKey of [1-[6-[(2R)-4-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]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 YMJJYPIPIWOYFI-IQWGAHIBSA-N. The full InChI is InChI=1S/C44H63F2N7O2S/c1-29-28-52(23-24-53(29)38-26-36(43(17-18-43)56(4,47)54)50-40(51-38)32-14-21-49-39-31(32)13-20-48-39)22-6-5-7-25-55-37-11-10-34-33-9-8-30-27-44(45,46)19-16-41(30,2)35(33)12-15-42(34,37)3/h13-14,20-21,26,29-30,33-35,37,47H,5-12,15-19,22-25,27-28H2,1-4H3,(H,48,49)/t29-,30+,33+,34+,35+,37+,41+,42+,56-/m1/s1.
What are the key properties of [1-[6-[(2R)-4-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]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-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]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 792.10 g/mol, XLogP of 9.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[(2R)-4-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]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 155308430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).