1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone

C26H31N5O2 — CID 92556138

IUPAC1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
SMILESCOc1ccc(C)cc1CC(=O)N1CCC(c2cc(N(C)C)nc(-c3cccnc3)n2)CC1
InChIInChI=1S/C26H31N5O2/c1-18-7-8-23(33-4)21(14-18)15-25(32)31-12-9-19(10-13-31)22-16-24(30(2)3)29-26(28-22)20-6-5-11-27-17-20/h5-8,11,14,16-17,19H,9-10,12-13,15H2,1-4H3
InChIKeyNERFGBVLCYARKP-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.87
Rot. Bonds6

About 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone

1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone (PubChem CID 92556138) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
PubChem CID92556138
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
SMILESCOc1ccc(C)cc1CC(=O)N1CCC(c2cc(N(C)C)nc(-c3cccnc3)n2)CC1
InChIInChI=1S/C26H31N5O2/c1-18-7-8-23(33-4)21(14-18)15-25(32)31-12-9-19(10-13-31)22-16-24(30(2)3)29-26(28-22)20-6-5-11-27-17-20/h5-8,11,14,16-17,19H,9-10,12-13,15H2,1-4H3
InChIKeyNERFGBVLCYARKP-UHFFFAOYSA-N
XLogP3.87
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?
The IUPAC name of 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone (CID 92556138) is 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?
The canonical SMILES for 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone is COc1ccc(C)cc1CC(=O)N1CCC(c2cc(N(C)C)nc(-c3cccnc3)n2)CC1.
What is the InChIKey of 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?
The InChIKey is NERFGBVLCYARKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-18-7-8-23(33-4)21(14-18)15-25(32)31-12-9-19(10-13-31)22-16-24(30(2)3)29-26(28-22)20-6-5-11-27-17-20/h5-8,11,14,16-17,19H,9-10,12-13,15H2,1-4H3.
What are the key properties of 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?
1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone has a molecular weight of 445.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone is sourced from PubChem (CID 92556138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).