4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C31H43N5O — CID 144944012

IUPAC4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESC[C@H](Nc1ncc2c(-c3ccc(CC4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1)C1CCC1
InChIInChI=1S/C31H43N5O/c1-21(24-4-3-5-24)33-31-32-19-28-29(20-36(30(28)34-31)26-10-12-27(37)13-11-26)25-8-6-22(7-9-25)18-23-14-16-35(2)17-15-23/h6-9,19-21,23-24,26-27,37H,3-5,10-18H2,1-2H3,(H,32,33,34)/t21-,26?,27?/m0/s1
InChIKeyHULHISWIMKKZST-HTFLBPPUSA-N
MW501.72 g/mol
LogP6.06
Rot. Bonds7

About 4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 144944012) has the molecular formula C31H43N5O and a molecular weight of 501.72 g/mol. Its IUPAC name is 4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID144944012
Molecular FormulaC31H43N5O
Molecular Weight501.72 g/mol
Exact Mass501.35
IUPAC Name4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESC[C@H](Nc1ncc2c(-c3ccc(CC4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1)C1CCC1
InChIInChI=1S/C31H43N5O/c1-21(24-4-3-5-24)33-31-32-19-28-29(20-36(30(28)34-31)26-10-12-27(37)13-11-26)25-8-6-22(7-9-25)18-23-14-16-35(2)17-15-23/h6-9,19-21,23-24,26-27,37H,3-5,10-18H2,1-2H3,(H,32,33,34)/t21-,26?,27?/m0/s1
InChIKeyHULHISWIMKKZST-HTFLBPPUSA-N
XLogP6.06
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-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-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443576
cyclobutyl-[[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]azanium
CID 144944011
4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443531
4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 167242691
4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride
CID 166023780
4-[2-(2-cyclopropylethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 166023766
4-[5-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 146402947
4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-[[4-(1-methylsulfanylethyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 167242732
4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 163797509
4-[5-[4-[[4-[2-(azetidin-3-yloxy)ethyl]piperazin-1-yl]methyl]phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 167542056
4-[2-(butylamino)-5-[4-[(4-methylpiperazin-4-ium-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 144944146
4-[5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 123301990

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 144944012) is 4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is C[C@H](Nc1ncc2c(-c3ccc(CC4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1)C1CCC1.
What is the InChIKey of 4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is HULHISWIMKKZST-HTFLBPPUSA-N. The full InChI is InChI=1S/C31H43N5O/c1-21(24-4-3-5-24)33-31-32-19-28-29(20-36(30(28)34-31)26-10-12-27(37)13-11-26)25-8-6-22(7-9-25)18-23-14-16-35(2)17-15-23/h6-9,19-21,23-24,26-27,37H,3-5,10-18H2,1-2H3,(H,32,33,34)/t21-,26?,27?/m0/s1.
What are the key properties of 4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 501.72 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1S)-1-cyclobutylethyl]amino]-5-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 144944012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).