3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one

C21H29N5O3S — CID 126943090

IUPAC3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
SMILESO=c1cc(-c2cccnc2)ncn1CC1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H29N5O3S/c27-21-14-20(19-6-5-9-22-15-19)23-17-24(21)16-18-7-12-26(13-8-18)30(28,29)25-10-3-1-2-4-11-25/h5-6,9,14-15,17-18H,1-4,7-8,10-13,16H2
InChIKeySJVBGMJTTSONSW-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.14
Rot. Bonds5

About 3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one

3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one (PubChem CID 126943090) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
PubChem CID126943090
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
SMILESO=c1cc(-c2cccnc2)ncn1CC1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H29N5O3S/c27-21-14-20(19-6-5-9-22-15-19)23-17-24(21)16-18-7-12-26(13-8-18)30(28,29)25-10-3-1-2-4-11-25/h5-6,9,14-15,17-18H,1-4,7-8,10-13,16H2
InChIKeySJVBGMJTTSONSW-UHFFFAOYSA-N
XLogP2.14
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943238
3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126942974
1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
CID 126943221
6-pyridin-3-yl-3-[[1-[2-(triazol-2-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943101
3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
CID 126943228
3-[[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943045
3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943210
3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126942957
3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943270
6-pyridin-3-yl-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943005
3-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943273
6-pyridin-3-yl-3-[[1-(quinoxaline-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126942922

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one (CID 126943090) is 3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one is O=c1cc(-c2cccnc2)ncn1CC1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one?
The InChIKey is SJVBGMJTTSONSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c27-21-14-20(19-6-5-9-22-15-19)23-17-24(21)16-18-7-12-26(13-8-18)30(28,29)25-10-3-1-2-4-11-25/h5-6,9,14-15,17-18H,1-4,7-8,10-13,16H2.
What are the key properties of 3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one?
3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one has a molecular weight of 431.56 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one is sourced from PubChem (CID 126943090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).