3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C20H18N6O3S — CID 91560141

IUPAC3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(=O)n(Cc2ccc(N)nc2)c(=O)c2cc(C(=O)NCc3ccncc3)sc21
InChIInChI=1S/C20H18N6O3S/c1-25-19-14(8-15(30-19)17(27)24-9-12-4-6-22-7-5-12)18(28)26(20(25)29)11-13-2-3-16(21)23-10-13/h2-8,10H,9,11H2,1H3,(H2,21,23)(H,24,27)
InChIKeyLOGGAWDBTNQOKQ-UHFFFAOYSA-N
MW422.47 g/mol
LogP1.11
Rot. Bonds5

About 3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 91560141) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID91560141
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(=O)n(Cc2ccc(N)nc2)c(=O)c2cc(C(=O)NCc3ccncc3)sc21
InChIInChI=1S/C20H18N6O3S/c1-25-19-14(8-15(30-19)17(27)24-9-12-4-6-22-7-5-12)18(28)26(20(25)29)11-13-2-3-16(21)23-10-13/h2-8,10H,9,11H2,1H3,(H2,21,23)(H,24,27)
InChIKeyLOGGAWDBTNQOKQ-UHFFFAOYSA-N
XLogP1.11
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 59034454
3-benzyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 90933176
N-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide
CID 90852752
methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate
CID 59034422
4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid
CID 10166621
3-[[4-[hydroxy(methoxy)methyl]-3-methylphenyl]methyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 142161553
3-benzyl-1-methyl-N-(2-morpholin-4-ylethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 91051978
4,5-dibromo-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 47099600
4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid
CID 174458277
4-[[6-[[(2E,4E,6Z)-5-methoxyocta-2,4,6-trienyl]carbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 142161539
N-[(2R)-2-hydroxypropyl]-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 42589960
N-[(4-methylphenyl)methyl]-3-(pyridine-4-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67402095

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 91560141) is 3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cn1c(=O)n(Cc2ccc(N)nc2)c(=O)c2cc(C(=O)NCc3ccncc3)sc21.
What is the InChIKey of 3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LOGGAWDBTNQOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-25-19-14(8-15(30-19)17(27)24-9-12-4-6-22-7-5-12)18(28)26(20(25)29)11-13-2-3-16(21)23-10-13/h2-8,10H,9,11H2,1H3,(H2,21,23)(H,24,27).
What are the key properties of 3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 91560141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).