1-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C27H27N5O2S — CID 42360958

IUPAC1-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)Cc3csc(C)n3)CC2)c1
InChIInChI=1S/C27H27N5O2S/c1-18-30-22(17-35-18)15-25(33)32-12-8-19(9-13-32)26-24(21-4-3-5-23(14-21)34-2)16-29-27(31-26)20-6-10-28-11-7-20/h3-7,10-11,14,16-17,19H,8-9,12-13,15H2,1-2H3
InChIKeyHATRWZRMWMHEHC-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.93
Rot. Bonds6

About 1-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 42360958) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID42360958
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name1-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)Cc3csc(C)n3)CC2)c1
InChIInChI=1S/C27H27N5O2S/c1-18-30-22(17-35-18)15-25(33)32-12-8-19(9-13-32)26-24(21-4-3-5-23(14-21)34-2)16-29-27(31-26)20-6-10-28-11-7-20/h3-7,10-11,14,16-17,19H,8-9,12-13,15H2,1-2H3
InChIKeyHATRWZRMWMHEHC-UHFFFAOYSA-N
XLogP4.93
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 42360958) is 1-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)Cc3csc(C)n3)CC2)c1.
What is the InChIKey of 1-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is HATRWZRMWMHEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-18-30-22(17-35-18)15-25(33)32-12-8-19(9-13-32)26-24(21-4-3-5-23(14-21)34-2)16-29-27(31-26)20-6-10-28-11-7-20/h3-7,10-11,14,16-17,19H,8-9,12-13,15H2,1-2H3.
What are the key properties of 1-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 485.61 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 42360958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).