5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C22H25N5O3S — CID 3244037

IUPAC5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2cccnc2)sc2ncn(CC(=O)N3CCCCC3C)c(=O)c12
InChIInChI=1S/C22H25N5O3S/c1-14-6-3-4-9-27(14)17(28)12-26-13-25-21-18(22(26)30)15(2)19(31-21)20(29)24-11-16-7-5-8-23-10-16/h5,7-8,10,13-14H,3-4,6,9,11-12H2,1-2H3,(H,24,29)
InChIKeyPBCVMQLSFAMCKN-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.49
Rot. Bonds5

About 5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3244037) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3244037
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2cccnc2)sc2ncn(CC(=O)N3CCCCC3C)c(=O)c12
InChIInChI=1S/C22H25N5O3S/c1-14-6-3-4-9-27(14)17(28)12-26-13-25-21-18(22(26)30)15(2)19(31-21)20(29)24-11-16-7-5-8-23-10-16/h5,7-8,10,13-14H,3-4,6,9,11-12H2,1-2H3,(H,24,29)
InChIKeyPBCVMQLSFAMCKN-UHFFFAOYSA-N
XLogP2.49
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 3244037) is 5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCc2cccnc2)sc2ncn(CC(=O)N3CCCCC3C)c(=O)c12.
What is the InChIKey of 5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is PBCVMQLSFAMCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-14-6-3-4-9-27(14)17(28)12-26-13-25-21-18(22(26)30)15(2)19(31-21)20(29)24-11-16-7-5-8-23-10-16/h5,7-8,10,13-14H,3-4,6,9,11-12H2,1-2H3,(H,24,29).
What are the key properties of 5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3244037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).