4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C28H40N6O — CID 166023856

IUPAC4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc([C@H](C)N4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H40N6O/c1-3-4-13-30-28-31-18-25-26(19-34(27(25)32-28)23-9-11-24(35)12-10-23)22-7-5-21(6-8-22)20(2)33-16-14-29-15-17-33/h5-8,18-20,23-24,29,35H,3-4,9-17H2,1-2H3,(H,30,31,32)/t20-,23?,24?/m0/s1
InChIKeyMNXVIYZYSCXJHT-XOYNAWAESA-N
MW476.67 g/mol
LogP4.75
Rot. Bonds8

About 4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 166023856) has the molecular formula C28H40N6O and a molecular weight of 476.67 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID166023856
Molecular FormulaC28H40N6O
Molecular Weight476.67 g/mol
Exact Mass476.33
IUPAC Name4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc([C@H](C)N4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H40N6O/c1-3-4-13-30-28-31-18-25-26(19-34(27(25)32-28)23-9-11-24(35)12-10-23)22-7-5-21(6-8-22)20(2)33-16-14-29-15-17-33/h5-8,18-20,23-24,29,35H,3-4,9-17H2,1-2H3,(H,30,31,32)/t20-,23?,24?/m0/s1
InChIKeyMNXVIYZYSCXJHT-XOYNAWAESA-N
XLogP4.75
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118446459
4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118446435
4-[2-(butylamino)-5-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 166023969
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-[2-(pentylamino)-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 169495040
4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 163797509
3-[5-[3-[2-[2-[2-[2-[4-[1-[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166023848
N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 126513685
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-[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-[[(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-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118443531

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 166023856) is 4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc([C@H](C)N4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is MNXVIYZYSCXJHT-XOYNAWAESA-N. The full InChI is InChI=1S/C28H40N6O/c1-3-4-13-30-28-31-18-25-26(19-34(27(25)32-28)23-9-11-24(35)12-10-23)22-7-5-21(6-8-22)20(2)33-16-14-29-15-17-33/h5-8,18-20,23-24,29,35H,3-4,9-17H2,1-2H3,(H,30,31,32)/t20-,23?,24?/m0/s1.
What are the key properties of 4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 476.67 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5-[4-[(1S)-1-piperazin-1-ylethyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 166023856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).