4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane

C21H36ClN3O — CID 143087805

IUPAC4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane
SMILESCC.CC.Cc1cn(C2CCCCC2)c2ncnc(Cl)c12.OCC1CC1
InChIInChI=1S/C13H16ClN3.C4H8O.2C2H6/c1-9-7-17(10-5-3-2-4-6-10)13-11(9)12(14)15-8-16-13;5-3-4-1-2-4;2*1-2/h7-8,10H,2-6H2,1H3;4-5H,1-3H2;2*1-2H3
InChIKeyVHCOXMSNWYDDNN-UHFFFAOYSA-N
MW381.99 g/mol
LogP6.34
Rot. Bonds2

About 4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane

4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane (PubChem CID 143087805) has the molecular formula C21H36ClN3O and a molecular weight of 381.99 g/mol. Its IUPAC name is 4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane.

Molecular Properties

Compound Name4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane
PubChem CID143087805
Molecular FormulaC21H36ClN3O
Molecular Weight381.99 g/mol
Exact Mass381.25
IUPAC Name4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane
SMILESCC.CC.Cc1cn(C2CCCCC2)c2ncnc(Cl)c12.OCC1CC1
InChIInChI=1S/C13H16ClN3.C4H8O.2C2H6/c1-9-7-17(10-5-3-2-4-6-10)13-11(9)12(14)15-8-16-13;5-3-4-1-2-4;2*1-2/h7-8,10H,2-6H2,1H3;4-5H,1-3H2;2*1-2H3
InChIKeyVHCOXMSNWYDDNN-UHFFFAOYSA-N
XLogP6.34
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.99
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butane;4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;ethane;2-hydroxy-N-(2-oxopropyl)acetamide
CID 143087818
4-chloro-5-methyl-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine;ethane
CID 142391354
(2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 89335816
5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde
CID 145365126
4-chloro-5-(2-chloro-5-methoxyphenyl)-7-cyclopentylpyrrolo[2,3-d]pyrimidine
CID 142506973
tert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol
CID 145263622
ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 87095976
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
4-chloro-5-fluoro-7-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidine
CID 58057695
7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54434264
3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol
CID 118119797
tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 90311851

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane?
The IUPAC name of 4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane (CID 143087805) is 4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane.
What is the SMILES notation for 4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane?
The canonical SMILES for 4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane is CC.CC.Cc1cn(C2CCCCC2)c2ncnc(Cl)c12.OCC1CC1.
What is the InChIKey of 4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane?
The InChIKey is VHCOXMSNWYDDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3.C4H8O.2C2H6/c1-9-7-17(10-5-3-2-4-6-10)13-11(9)12(14)15-8-16-13;5-3-4-1-2-4;2*1-2/h7-8,10H,2-6H2,1H3;4-5H,1-3H2;2*1-2H3.
What are the key properties of 4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane?
4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane has a molecular weight of 381.99 g/mol, XLogP of 6.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane is sourced from PubChem (CID 143087805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).