4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C61H85F3N12O3 — CID 144944000

IUPAC4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCOCCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)C(OC5CCC(n6cc(-c7ccc(CN8CCN(C)CC8)cc7)c7cnc(N[C@H](C)CCCCC(F)(F)F)nc76)CC5)C4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C61H85F3N12O3/c1-42(9-6-7-27-61(62,63)64)67-59-65-36-53-55(46-15-11-44(12-16-46)37-73-31-28-71(3)29-32-73)40-76(58(53)70-59)49-21-25-51(26-22-49)79-56-41-74(33-30-72(56)4)38-45-13-17-47(18-14-45)54-39-75(48-19-23-50(77)24-20-48)57-52(54)35-66-60(69-57)68-43(2)10-8-34-78-5/h11-18,35-36,39-40,42-43,48-51,56,77H,6-10,19-34,37-38,41H2,1-5H3,(H,65,67,70)(H,66,68,69)/t42-,43+,48?,49?,50?,51?,56?/m1/s1
InChIKeyWICQWFUEMBECIK-USRVJJARSA-N
MW1091.43 g/mol
LogP11.16
Rot. Bonds22

About 4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 144944000) has the molecular formula C61H85F3N12O3 and a molecular weight of 1091.43 g/mol. Its IUPAC name is 4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID144944000
Molecular FormulaC61H85F3N12O3
Molecular Weight1091.43 g/mol
Exact Mass1090.68
IUPAC Name4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCOCCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)C(OC5CCC(n6cc(-c7ccc(CN8CCN(C)CC8)cc7)c7cnc(N[C@H](C)CCCCC(F)(F)F)nc76)CC5)C4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C61H85F3N12O3/c1-42(9-6-7-27-61(62,63)64)67-59-65-36-53-55(46-15-11-44(12-16-46)37-73-31-28-71(3)29-32-73)40-76(58(53)70-59)49-21-25-51(26-22-49)79-56-41-74(33-30-72(56)4)38-45-13-17-47(18-14-45)54-39-75(48-19-23-50(77)24-20-48)57-52(54)35-66-60(69-57)68-43(2)10-8-34-78-5/h11-18,35-36,39-40,42-43,48-51,56,77H,6-10,19-34,37-38,41H2,1-5H3,(H,65,67,70)(H,66,68,69)/t42-,43+,48?,49?,50?,51?,56?/m1/s1
InChIKeyWICQWFUEMBECIK-USRVJJARSA-N
XLogP11.16
TPSA137.13 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.43
LogP ≤ 511.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol with MolForge

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Related Compounds

4-[5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443595
4-(2-(2-Cyclopropylethylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)pyrrolo(2,3-d)pyrimidin-7-yl)cyclohexan-1-ol
CID 89495685
trans-4-(2-(Butylamino)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexanol
CID 73425588
4-[2-(Butylamino)-5-[4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 145991936
4-[2-[Butyl(methyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 89495684
4-[5-[4-(morpholin-4-ylmethyl)phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118433464
4-[5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118433470
4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443520
4-[5-[4-[(4-Methylpiperazin-1-yl)methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443521
4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443524
4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443546
4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443548

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 144944000) is 4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is COCCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)C(OC5CCC(n6cc(-c7ccc(CN8CCN(C)CC8)cc7)c7cnc(N[C@H](C)CCCCC(F)(F)F)nc76)CC5)C4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is WICQWFUEMBECIK-USRVJJARSA-N. The full InChI is InChI=1S/C61H85F3N12O3/c1-42(9-6-7-27-61(62,63)64)67-59-65-36-53-55(46-15-11-44(12-16-46)37-73-31-28-71(3)29-32-73)40-76(58(53)70-59)49-21-25-51(26-22-49)79-56-41-74(33-30-72(56)4)38-45-13-17-47(18-14-45)54-39-75(48-19-23-50(77)24-20-48)57-52(54)35-66-60(69-57)68-43(2)10-8-34-78-5/h11-18,35-36,39-40,42-43,48-51,56,77H,6-10,19-34,37-38,41H2,1-5H3,(H,65,67,70)(H,66,68,69)/t42-,43+,48?,49?,50?,51?,56?/m1/s1.
What are the key properties of 4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 1091.43 g/mol, XLogP of 11.16, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-5-methoxypentan-2-yl]amino]-5-[4-[[4-methyl-3-[4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-7,7,7-trifluoroheptan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]oxypiperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 144944000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).