4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C25H29N3OS — CID 139549468

IUPAC4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCSc1ccc(NC2C3CC4CC(C3)CC2C4)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C25H29N3OS/c1-28-13-21(19-5-6-26-24(19)25(28)29)20-12-18(30-2)3-4-22(20)27-23-16-8-14-7-15(10-16)11-17(23)9-14/h3-6,12-17,23,26-27H,7-11H2,1-2H3
InChIKeyHYHQBTYUTKAOFX-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.49
Rot. Bonds4

About 4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 139549468) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID139549468
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCSc1ccc(NC2C3CC4CC(C3)CC2C4)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C25H29N3OS/c1-28-13-21(19-5-6-26-24(19)25(28)29)20-12-18(30-2)3-4-22(20)27-23-16-8-14-7-15(10-16)11-17(23)9-14/h3-6,12-17,23,26-27H,7-11H2,1-2H3
InChIKeyHYHQBTYUTKAOFX-UHFFFAOYSA-N
XLogP5.49
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226830
4-[2-(cyclooctylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226805
6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227185
4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549640
4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227160
6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549908
4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549498
4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227144
4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227206
4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one
CID 154969186
4-[3-amino-2-(2,4-difluorophenoxy)-4-hydrazinylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 144852829
N-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide
CID 153346891

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 139549468) is 4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is CSc1ccc(NC2C3CC4CC(C3)CC2C4)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of 4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is HYHQBTYUTKAOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-28-13-21(19-5-6-26-24(19)25(28)29)20-12-18(30-2)3-4-22(20)27-23-16-8-14-7-15(10-16)11-17(23)9-14/h3-6,12-17,23,26-27H,7-11H2,1-2H3.
What are the key properties of 4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 419.59 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 139549468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).