[1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone

C25H26N4O2 — CID 16670493

IUPAC[1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCCC(c4ncncc4-c4ccncc4)C3)CC2)cc1
InChIInChI=1S/C25H26N4O2/c1-31-21-6-4-20(5-7-21)25(10-11-25)24(30)29-14-2-3-19(16-29)23-22(15-27-17-28-23)18-8-12-26-13-9-18/h4-9,12-13,15,17,19H,2-3,10-11,14,16H2,1H3
InChIKeyXHECHFFQQVQZFX-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.98
Rot. Bonds5

About [1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone

[1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone (PubChem CID 16670493) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
PubChem CID16670493
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name[1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCCC(c4ncncc4-c4ccncc4)C3)CC2)cc1
InChIInChI=1S/C25H26N4O2/c1-31-21-6-4-20(5-7-21)25(10-11-25)24(30)29-14-2-3-19(16-29)23-22(15-27-17-28-23)18-8-12-26-13-9-18/h4-9,12-13,15,17,19H,2-3,10-11,14,16H2,1H3
InChIKeyXHECHFFQQVQZFX-UHFFFAOYSA-N
XLogP3.98
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-methoxyphenyl)cyclopropyl]-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 110106781
[4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129459227
[1-(4-methoxyphenyl)cyclopropyl]-[3-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 175652422
[1-(4-methoxyphenyl)cyclopentyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 56701547
4-(1-methylsulfonylpiperidin-3-yl)-5-pyridin-4-ylpyrimidine
CID 126468341
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 16670177
[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95797358
2-(2-methylbenzimidazol-1-yl)-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 110213945
1-[(3S)-3-[5-(2-amino-4-pyridinyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 125013341
1-morpholin-4-yl-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 126468602
(4,5-dichloro-1,2-thiazol-3-yl)-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 16670558
cyclopentyl-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965157

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone (CID 16670493) is [1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone is COc1ccc(C2(C(=O)N3CCCC(c4ncncc4-c4ccncc4)C3)CC2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The InChIKey is XHECHFFQQVQZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-31-21-6-4-20(5-7-21)25(10-11-25)24(30)29-14-2-3-19(16-29)23-22(15-27-17-28-23)18-8-12-26-13-9-18/h4-9,12-13,15,17,19H,2-3,10-11,14,16H2,1H3.
What are the key properties of [1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
[1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone has a molecular weight of 414.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 16670493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).