1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C20H29N7O — CID 92553657

IUPAC1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1cc(N2CCCC2)nc(C2CCN(C(=O)CCCn3cncn3)CC2)n1
InChIInChI=1S/C20H29N7O/c1-16-13-18(25-8-2-3-9-25)24-20(23-16)17-6-11-26(12-7-17)19(28)5-4-10-27-15-21-14-22-27/h13-15,17H,2-12H2,1H3
InChIKeyGKISHUCRAUVQSS-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.16
Rot. Bonds6

About 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 92553657) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID92553657
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1cc(N2CCCC2)nc(C2CCN(C(=O)CCCn3cncn3)CC2)n1
InChIInChI=1S/C20H29N7O/c1-16-13-18(25-8-2-3-9-25)24-20(23-16)17-6-11-26(12-7-17)19(28)5-4-10-27-15-21-14-22-27/h13-15,17H,2-12H2,1H3
InChIKeyGKISHUCRAUVQSS-UHFFFAOYSA-N
XLogP2.16
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 137205370
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448
1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 46953627
1-[4-(5-methylimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 46956099
6-ethyl-5-methyl-2-[(3S)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98061775
1-[4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 56754651
1-(4-pyrimidin-2-yloxypiperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 131897012
1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70730518
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899700
1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 47048144
1-(2-cyclopropyl-6-methylpyrimidin-4-yl)azetidine-3-carboxylic acid
CID 122064509
1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 124940280

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 92553657) is 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is Cc1cc(N2CCCC2)nc(C2CCN(C(=O)CCCn3cncn3)CC2)n1.
What is the InChIKey of 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is GKISHUCRAUVQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O/c1-16-13-18(25-8-2-3-9-25)24-20(23-16)17-6-11-26(12-7-17)19(28)5-4-10-27-15-21-14-22-27/h13-15,17H,2-12H2,1H3.
What are the key properties of 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 383.50 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 92553657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).