3-[1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide

C22H25N5O3S — CID 127248193

IUPAC3-[1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCNC(=O)c1sc2ncccc2c1C1CCN(C(=O)CCn2c(C)cc(C)nc2=O)C1
InChIInChI=1S/C22H25N5O3S/c1-13-11-14(2)27(22(30)25-13)10-7-17(28)26-9-6-15(12-26)18-16-5-4-8-24-21(16)31-19(18)20(29)23-3/h4-5,8,11,15H,6-7,9-10,12H2,1-3H3,(H,23,29)
InChIKeyVLXJEJDAUYKUKU-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.24
Rot. Bonds5

About 3-[1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide

3-[1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 127248193) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID127248193
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name3-[1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCNC(=O)c1sc2ncccc2c1C1CCN(C(=O)CCn2c(C)cc(C)nc2=O)C1
InChIInChI=1S/C22H25N5O3S/c1-13-11-14(2)27(22(30)25-13)10-7-17(28)26-9-6-15(12-26)18-16-5-4-8-24-21(16)31-19(18)20(29)23-3/h4-5,8,11,15H,6-7,9-10,12H2,1-3H3,(H,23,29)
InChIKeyVLXJEJDAUYKUKU-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide (CID 127248193) is 3-[1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide is CNC(=O)c1sc2ncccc2c1C1CCN(C(=O)CCn2c(C)cc(C)nc2=O)C1.
What is the InChIKey of 3-[1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is VLXJEJDAUYKUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-13-11-14(2)27(22(30)25-13)10-7-17(28)26-9-6-15(12-26)18-16-5-4-8-24-21(16)31-19(18)20(29)23-3/h4-5,8,11,15H,6-7,9-10,12H2,1-3H3,(H,23,29).
What are the key properties of 3-[1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide?
3-[1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 127248193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).