2,5-dimethyl-4-oxo-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-(pyridin-3-ylmethyl)thieno[3,4-d]pyrimidine-7-carboxamide

C23H22N6O3S — CID 659114

IUPAC2,5-dimethyl-4-oxo-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-(pyridin-3-ylmethyl)thieno[3,4-d]pyrimidine-7-carboxamide
SMILESCc1sc(C(=O)NCc2cccnc2)c2nc(C)n(CC(=O)NCc3cccnc3)c(=O)c12
InChIInChI=1S/C23H22N6O3S/c1-14-19-20(21(33-14)22(31)27-12-17-6-4-8-25-10-17)28-15(2)29(23(19)32)13-18(30)26-11-16-5-3-7-24-9-16/h3-10H,11-13H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyGIOZBKBISCAIMJ-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.11
Rot. Bonds7

About 2,5-dimethyl-4-oxo-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-(pyridin-3-ylmethyl)thieno[3,4-d]pyrimidine-7-carboxamide

2,5-dimethyl-4-oxo-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-(pyridin-3-ylmethyl)thieno[3,4-d]pyrimidine-7-carboxamide (PubChem CID 659114) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 2,5-dimethyl-4-oxo-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-(pyridin-3-ylmethyl)thieno[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-4-oxo-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-(pyridin-3-ylmethyl)thieno[3,4-d]pyrimidine-7-carboxamide
PubChem CID659114
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name2,5-dimethyl-4-oxo-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-(pyridin-3-ylmethyl)thieno[3,4-d]pyrimidine-7-carboxamide
SMILESCc1sc(C(=O)NCc2cccnc2)c2nc(C)n(CC(=O)NCc3cccnc3)c(=O)c12
InChIInChI=1S/C23H22N6O3S/c1-14-19-20(21(33-14)22(31)27-12-17-6-4-8-25-10-17)28-15(2)29(23(19)32)13-18(30)26-11-16-5-3-7-24-9-16/h3-10H,11-13H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyGIOZBKBISCAIMJ-UHFFFAOYSA-N
XLogP2.11
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-oxo-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-(pyridin-3-ylmethyl)thieno[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of 2,5-dimethyl-4-oxo-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-(pyridin-3-ylmethyl)thieno[3,4-d]pyrimidine-7-carboxamide (CID 659114) is 2,5-dimethyl-4-oxo-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-(pyridin-3-ylmethyl)thieno[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 2,5-dimethyl-4-oxo-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-(pyridin-3-ylmethyl)thieno[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for 2,5-dimethyl-4-oxo-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-(pyridin-3-ylmethyl)thieno[3,4-d]pyrimidine-7-carboxamide is Cc1sc(C(=O)NCc2cccnc2)c2nc(C)n(CC(=O)NCc3cccnc3)c(=O)c12.
What is the InChIKey of 2,5-dimethyl-4-oxo-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-(pyridin-3-ylmethyl)thieno[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is GIOZBKBISCAIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-14-19-20(21(33-14)22(31)27-12-17-6-4-8-25-10-17)28-15(2)29(23(19)32)13-18(30)26-11-16-5-3-7-24-9-16/h3-10H,11-13H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 2,5-dimethyl-4-oxo-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-(pyridin-3-ylmethyl)thieno[3,4-d]pyrimidine-7-carboxamide?
2,5-dimethyl-4-oxo-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-(pyridin-3-ylmethyl)thieno[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 462.54 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-oxo-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-(pyridin-3-ylmethyl)thieno[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 659114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).