2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol

C31H49N5O — CID 123972030

IUPAC2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol
SMILESOCCN1CCC(CC2CCC(c3cn(C4CCCCC4)c4nc(NCCC5CC5)ncc34)CC2)CC1
InChIInChI=1S/C31H49N5O/c37-19-18-35-16-13-25(14-17-35)20-24-8-10-26(11-9-24)29-22-36(27-4-2-1-3-5-27)30-28(29)21-33-31(34-30)32-15-12-23-6-7-23/h21-27,37H,1-20H2,(H,32,33,34)
InChIKeyBWIMALPHNMEZAB-UHFFFAOYSA-N
MW507.77 g/mol
LogP6.52
Rot. Bonds10

About 2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol

2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol (PubChem CID 123972030) has the molecular formula C31H49N5O and a molecular weight of 507.77 g/mol. Its IUPAC name is 2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol
PubChem CID123972030
Molecular FormulaC31H49N5O
Molecular Weight507.77 g/mol
Exact Mass507.39
IUPAC Name2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol
SMILESOCCN1CCC(CC2CCC(c3cn(C4CCCCC4)c4nc(NCCC5CC5)ncc34)CC2)CC1
InChIInChI=1S/C31H49N5O/c37-19-18-35-16-13-25(14-17-35)20-24-8-10-26(11-9-24)29-22-36(27-4-2-1-3-5-27)30-28(29)21-33-31(34-30)32-15-12-23-6-7-23/h21-27,37H,1-20H2,(H,32,33,34)
InChIKeyBWIMALPHNMEZAB-UHFFFAOYSA-N
XLogP6.52
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.77
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol with MolForge

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Related Compounds

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
ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 68583351
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
ethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 68584492
5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine
CID 148972465
4-[2-(pentylamino)-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 169495040
4-[7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carbaldehyde
CID 167609326
7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 144943991
[1-(2-fluoroethyl)piperidin-4-yl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 146402992
N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 126513685
7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 137399128
N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane
CID 144944367

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol (CID 123972030) is 2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol is OCCN1CCC(CC2CCC(c3cn(C4CCCCC4)c4nc(NCCC5CC5)ncc34)CC2)CC1.
What is the InChIKey of 2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol?
The InChIKey is BWIMALPHNMEZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O/c37-19-18-35-16-13-25(14-17-35)20-24-8-10-26(11-9-24)29-22-36(27-4-2-1-3-5-27)30-28(29)21-33-31(34-30)32-15-12-23-6-7-23/h21-27,37H,1-20H2,(H,32,33,34).
What are the key properties of 2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol?
2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol has a molecular weight of 507.77 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[7-cyclohexyl-2-(2-cyclopropylethylamino)pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 123972030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).