(2-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone

C28H25FN4O2 — CID 26360394

IUPAC(2-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C28H25FN4O2/c1-35-22-6-4-5-21(17-22)24-18-31-27(20-9-13-30-14-10-20)32-26(24)19-11-15-33(16-12-19)28(34)23-7-2-3-8-25(23)29/h2-10,13-14,17-19H,11-12,15-16H2,1H3
InChIKeyBIGJTKDOKDSLOW-UHFFFAOYSA-N
MW468.53 g/mol
LogP5.37
Rot. Bonds5

About (2-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone

(2-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 26360394) has the molecular formula C28H25FN4O2 and a molecular weight of 468.53 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID26360394
Molecular FormulaC28H25FN4O2
Molecular Weight468.53 g/mol
Exact Mass468.20
IUPAC Name(2-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C28H25FN4O2/c1-35-22-6-4-5-21(17-22)24-18-31-27(20-9-13-30-14-10-20)32-26(24)19-11-15-33(16-12-19)28(34)23-7-2-3-8-25(23)29/h2-10,13-14,17-19H,11-12,15-16H2,1H3
InChIKeyBIGJTKDOKDSLOW-UHFFFAOYSA-N
XLogP5.37
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-(2-pyridinylmethyl)-
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4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
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CID 3238892
Pyrimidine-4-carboxamide, 73
CID 44520950
Pyrimidine-4-carboxamide, 77
CID 44520952
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Pyrimidine-4-carboxamide, 78
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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone (CID 26360394) is (2-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone is COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccccc3F)CC2)c1.
What is the InChIKey of (2-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is BIGJTKDOKDSLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2/c1-35-22-6-4-5-21(17-22)24-18-31-27(20-9-13-30-14-10-20)32-26(24)19-11-15-33(16-12-19)28(34)23-7-2-3-8-25(23)29/h2-10,13-14,17-19H,11-12,15-16H2,1H3.
What are the key properties of (2-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
(2-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 468.53 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 26360394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).