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

C25H29N5O2 — CID 110239986

IUPAC1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCCC(c3cc(N(C)C)nc(-c4cccnc4)n3)C2)c1
InChIInChI=1S/C25H29N5O2/c1-29(2)23-15-22(27-25(28-23)19-8-5-11-26-16-19)20-9-6-12-30(17-20)24(31)14-18-7-4-10-21(13-18)32-3/h4-5,7-8,10-11,13,15-16,20H,6,9,12,14,17H2,1-3H3
InChIKeyBUXVANSDZPPGRW-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.56
Rot. Bonds6

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

1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 110239986) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID110239986
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCCC(c3cc(N(C)C)nc(-c4cccnc4)n3)C2)c1
InChIInChI=1S/C25H29N5O2/c1-29(2)23-15-22(27-25(28-23)19-8-5-11-26-16-19)20-9-6-12-30(17-20)24(31)14-18-7-4-10-21(13-18)32-3/h4-5,7-8,10-11,13,15-16,20H,6,9,12,14,17H2,1-3H3
InChIKeyBUXVANSDZPPGRW-UHFFFAOYSA-N
XLogP3.56
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methoxyphenyl)-1-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92610382
(2,6-dimethoxyphenyl)-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 110239961
1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110239994
2-cyclohexyl-1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 110239950
1-[(3R)-3-[6-(dimethylamino)-2-pyrazin-2-ylpyrimidin-4-yl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 92607041
6-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-2-pyridin-3-ylpyrimidin-4-amine
CID 110243871
1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110239981
1-[(3S)-3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 92606897
1-[(3R)-3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 92606896
6-[(3R)-1-[[2-methoxy-5-(methoxymethyl)phenyl]methyl]piperidin-3-yl]-N,N-dimethyl-2-pyridin-3-ylpyrimidin-4-amine
CID 92606924
1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 92556138
6-[(3R)-1-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methyl]piperidin-3-yl]-N,N-dimethyl-2-pyridin-3-ylpyrimidin-4-amine
CID 124960098

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 110239986) is 1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCCC(c3cc(N(C)C)nc(-c4cccnc4)n3)C2)c1.
What is the InChIKey of 1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is BUXVANSDZPPGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-29(2)23-15-22(27-25(28-23)19-8-5-11-26-16-19)20-9-6-12-30(17-20)24(31)14-18-7-4-10-21(13-18)32-3/h4-5,7-8,10-11,13,15-16,20H,6,9,12,14,17H2,1-3H3.
What are the key properties of 1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 431.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 110239986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).