6-(2-methanethioyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)pyridine-2-carboxamide

C23H23N5OS — CID 129157862

IUPAC6-(2-methanethioyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)pyridine-2-carboxamide
SMILESCC(C)c1cccc(NC(=O)c2cccc(N3CCc4nc(C=S)ncc4C3)n2)c1
InChIInChI=1S/C23H23N5OS/c1-15(2)16-5-3-6-18(11-16)25-23(29)20-7-4-8-22(27-20)28-10-9-19-17(13-28)12-24-21(14-30)26-19/h3-8,11-12,14-15H,9-10,13H2,1-2H3,(H,25,29)
InChIKeyMLZOGNOMPGPCCM-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.16
Rot. Bonds5

About 6-(2-methanethioyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)pyridine-2-carboxamide

6-(2-methanethioyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)pyridine-2-carboxamide (PubChem CID 129157862) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 6-(2-methanethioyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2-methanethioyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)pyridine-2-carboxamide
PubChem CID129157862
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name6-(2-methanethioyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)pyridine-2-carboxamide
SMILESCC(C)c1cccc(NC(=O)c2cccc(N3CCc4nc(C=S)ncc4C3)n2)c1
InChIInChI=1S/C23H23N5OS/c1-15(2)16-5-3-6-18(11-16)25-23(29)20-7-4-8-22(27-20)28-10-9-19-17(13-28)12-24-21(14-30)26-19/h3-8,11-12,14-15H,9-10,13H2,1-2H3,(H,25,29)
InChIKeyMLZOGNOMPGPCCM-UHFFFAOYSA-N
XLogP4.16
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)benzamide
CID 86695862
3-(2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)benzamide
CID 71737966
N-(3-acetylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 84574044
N-(3-propan-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine-2-carboxamide
CID 136745666
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109371663
N-(3,4-dimethylphenyl)-6-pyrrolidin-1-ylpyridine-2-carboxamide
CID 84573565
1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide
CID 157163319
N-(3,5-dimethylphenyl)-6-pyrrolidin-1-ylpyridine-2-carboxamide
CID 84573584
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)pyridazine-3-carboxamide
CID 109121754
N-[3-(1-aminoethyl)phenyl]pyridine-2-carboxamide
CID 16785087
methyl 2-[[7-[3-[(3-propan-2-ylphenyl)carbamoyl]phenyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonyl]amino]acetate
CID 71736346
N-(3-chloro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyridine-2-carboxamide
CID 84573514

Frequently Asked Questions

What is the IUPAC name of 6-(2-methanethioyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)pyridine-2-carboxamide?
The IUPAC name of 6-(2-methanethioyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)pyridine-2-carboxamide (CID 129157862) is 6-(2-methanethioyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-(2-methanethioyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)pyridine-2-carboxamide?
The canonical SMILES for 6-(2-methanethioyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)pyridine-2-carboxamide is CC(C)c1cccc(NC(=O)c2cccc(N3CCc4nc(C=S)ncc4C3)n2)c1.
What is the InChIKey of 6-(2-methanethioyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)pyridine-2-carboxamide?
The InChIKey is MLZOGNOMPGPCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-15(2)16-5-3-6-18(11-16)25-23(29)20-7-4-8-22(27-20)28-10-9-19-17(13-28)12-24-21(14-30)26-19/h3-8,11-12,14-15H,9-10,13H2,1-2H3,(H,25,29).
What are the key properties of 6-(2-methanethioyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)pyridine-2-carboxamide?
6-(2-methanethioyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)pyridine-2-carboxamide has a molecular weight of 417.54 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methanethioyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-propan-2-ylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 129157862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).