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

C25H23ClN4O2 — CID 141104902

IUPAC[4-(2-chlorophenyl)-4-methoxypiperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
SMILESCOC1(c2ccccc2Cl)CCN(C(=O)c2cc3cnc(-c4ccccc4)nc3[nH]2)CC1
InChIInChI=1S/C25H23ClN4O2/c1-32-25(19-9-5-6-10-20(19)26)11-13-30(14-12-25)24(31)21-15-18-16-27-22(29-23(18)28-21)17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,27,28,29)
InChIKeyJRQPIIZJNKLGPL-UHFFFAOYSA-N
MW446.94 g/mol
LogP5.06
Rot. Bonds4

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

[4-(2-chlorophenyl)-4-methoxypiperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone (PubChem CID 141104902) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-4-methoxypiperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-4-methoxypiperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
PubChem CID141104902
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name[4-(2-chlorophenyl)-4-methoxypiperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
SMILESCOC1(c2ccccc2Cl)CCN(C(=O)c2cc3cnc(-c4ccccc4)nc3[nH]2)CC1
InChIInChI=1S/C25H23ClN4O2/c1-32-25(19-9-5-6-10-20(19)26)11-13-30(14-12-25)24(31)21-15-18-16-27-22(29-23(18)28-21)17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,27,28,29)
InChIKeyJRQPIIZJNKLGPL-UHFFFAOYSA-N
XLogP5.06
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxy-4-phenylpiperidin-1-yl)-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
CID 141104898
4-phenyl-1-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carbaldehyde
CID 141104840
2-[[6-[4-[2-(2-chlorophenyl)phenyl]-4-methoxypiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 59128463
[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-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
CID 141104835
N-[2-[[6-[4-methoxy-4-(2-methylphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]formamide
CID 142259185
2-[[6-[4-(2-chlorophenyl)-4-cyanopiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 59128371
N-[2-[[6-[4-methoxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 10152852
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-phenylmethanone
CID 174762267
(6-methoxy-1H-indol-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537116
methyl 7-chloro-2-(4,4-difluoropiperidine-1-carbonyl)-1H-indole-5-carboxylate
CID 68680510

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-4-methoxypiperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone?
The IUPAC name of [4-(2-chlorophenyl)-4-methoxypiperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone (CID 141104902) is [4-(2-chlorophenyl)-4-methoxypiperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for [4-(2-chlorophenyl)-4-methoxypiperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone?
The canonical SMILES for [4-(2-chlorophenyl)-4-methoxypiperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone is COC1(c2ccccc2Cl)CCN(C(=O)c2cc3cnc(-c4ccccc4)nc3[nH]2)CC1.
What is the InChIKey of [4-(2-chlorophenyl)-4-methoxypiperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone?
The InChIKey is JRQPIIZJNKLGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c1-32-25(19-9-5-6-10-20(19)26)11-13-30(14-12-25)24(31)21-15-18-16-27-22(29-23(18)28-21)17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,27,28,29).
What are the key properties of [4-(2-chlorophenyl)-4-methoxypiperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone?
[4-(2-chlorophenyl)-4-methoxypiperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone has a molecular weight of 446.94 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-4-methoxypiperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 141104902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).