6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one

C24H30N6O4S2 — CID 3453578

IUPAC6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C24H30N6O4S2/c1-17-6-9-30(10-7-17)36(33,34)22-18(2)35-23-21(22)24(32)29(16-26-23)15-20(31)28-13-11-27(12-14-28)19-5-3-4-8-25-19/h3-5,8,16-17H,6-7,9-15H2,1-2H3
InChIKeyYRBRHTTZVGUDSB-UHFFFAOYSA-N
MW530.68 g/mol
LogP1.93
Rot. Bonds5

About 6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one

6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 3453578) has the molecular formula C24H30N6O4S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID3453578
Molecular FormulaC24H30N6O4S2
Molecular Weight530.68 g/mol
Exact Mass530.18
IUPAC Name6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C24H30N6O4S2/c1-17-6-9-30(10-7-17)36(33,34)22-18(2)35-23-21(22)24(32)29(16-26-23)15-20(31)28-13-11-27(12-14-28)19-5-3-4-8-25-19/h3-5,8,16-17H,6-7,9-15H2,1-2H3
InChIKeyYRBRHTTZVGUDSB-UHFFFAOYSA-N
XLogP1.93
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one (CID 3453578) is 6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of 6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YRBRHTTZVGUDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S2/c1-17-6-9-30(10-7-17)36(33,34)22-18(2)35-23-21(22)24(32)29(16-26-23)15-20(31)28-13-11-27(12-14-28)19-5-3-4-8-25-19/h3-5,8,16-17H,6-7,9-15H2,1-2H3.
What are the key properties of 6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one?
6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 530.68 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3453578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).