[4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone

C26H32N4O — CID 141104835

IUPAC[4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
SMILESO=C(c1cc2cnc(-c3ccccc3)nc2[nH]1)N1CCC(CCC2CCCCC2)CC1
InChIInChI=1S/C26H32N4O/c31-26(30-15-13-20(14-16-30)12-11-19-7-3-1-4-8-19)23-17-22-18-27-24(29-25(22)28-23)21-9-5-2-6-10-21/h2,5-6,9-10,17-20H,1,3-4,7-8,11-16H2,(H,27,28,29)
InChIKeyDKFWNODJHLJLEL-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.84
Rot. Bonds5

About [4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone

[4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone (PubChem CID 141104835) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is [4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name[4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
PubChem CID141104835
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name[4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
SMILESO=C(c1cc2cnc(-c3ccccc3)nc2[nH]1)N1CCC(CCC2CCCCC2)CC1
InChIInChI=1S/C26H32N4O/c31-26(30-15-13-20(14-16-30)12-11-19-7-3-1-4-8-19)23-17-22-18-27-24(29-25(22)28-23)21-9-5-2-6-10-21/h2,5-6,9-10,17-20H,1,3-4,7-8,11-16H2,(H,27,28,29)
InChIKeyDKFWNODJHLJLEL-UHFFFAOYSA-N
XLogP5.84
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
CID 141104891
[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
CID 141104827
4-phenyl-1-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carbaldehyde
CID 141104840
(4-methoxy-4-phenylpiperidin-1-yl)-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
CID 141104898
[4-(2-chlorophenyl)-4-methoxypiperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
CID 141104902
[4-(2-cyclohexylethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 22660610
1H-indol-2-yl-[4-(2-phenoxyethyl)piperidin-1-yl]methanone
CID 53037973
1-[2-[1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-4-yl]ethyl]pyrrolidin-2-one
CID 72939622
N-[2-[[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128293
N-[2-[[2-phenyl-6-[4-(3-phenylprop-2-enyl)piperidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 68565473
N-[2-[[6-[4-[(3,4-dichlorophenoxy)methyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128481
5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 18405334

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone?
The IUPAC name of [4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone (CID 141104835) is [4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for [4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone?
The canonical SMILES for [4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone is O=C(c1cc2cnc(-c3ccccc3)nc2[nH]1)N1CCC(CCC2CCCCC2)CC1.
What is the InChIKey of [4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone?
The InChIKey is DKFWNODJHLJLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c31-26(30-15-13-20(14-16-30)12-11-19-7-3-1-4-8-19)23-17-22-18-27-24(29-25(22)28-23)21-9-5-2-6-10-21/h2,5-6,9-10,17-20H,1,3-4,7-8,11-16H2,(H,27,28,29).
What are the key properties of [4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone?
[4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone has a molecular weight of 416.57 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 141104835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).