2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C22H25Cl2N5O4S — CID 91326310

IUPAC2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCc1nc2c(O)n(CC(=O)N3CCN(S(C)(=O)=O)CC3)cc2c(-c2ccc(Cl)cc2Cl)c1CN
InChIInChI=1S/C22H25Cl2N5O4S/c1-13-16(10-25)20(15-4-3-14(23)9-18(15)24)17-11-28(22(31)21(17)26-13)12-19(30)27-5-7-29(8-6-27)34(2,32)33/h3-4,9,11,31H,5-8,10,12,25H2,1-2H3
InChIKeyVGUVXBXBBHEDCC-UHFFFAOYSA-N
MW526.45 g/mol
LogP2.59
Rot. Bonds5

About 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 91326310) has the molecular formula C22H25Cl2N5O4S and a molecular weight of 526.45 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID91326310
Molecular FormulaC22H25Cl2N5O4S
Molecular Weight526.45 g/mol
Exact Mass525.10
IUPAC Name2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCc1nc2c(O)n(CC(=O)N3CCN(S(C)(=O)=O)CC3)cc2c(-c2ccc(Cl)cc2Cl)c1CN
InChIInChI=1S/C22H25Cl2N5O4S/c1-13-16(10-25)20(15-4-3-14(23)9-18(15)24)17-11-28(22(31)21(17)26-13)12-19(30)27-5-7-29(8-6-27)34(2,32)33/h3-4,9,11,31H,5-8,10,12,25H2,1-2H3
InChIKeyVGUVXBXBBHEDCC-UHFFFAOYSA-N
XLogP2.59
TPSA121.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 136659137
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 57398006
tert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate
CID 136500256
1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide
CID 57401419
tert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 91127901
tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate
CID 136610569
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol
CID 136612152
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-oxo-2-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one
CID 25017549
3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-1,6-naphthyridin-7-one
CID 136503853
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5,6-dihydropyrrolo[3,4-b]pyridin-7-one
CID 15950456
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-piperidin-4-ylpyrrolo[3,4-b]pyridin-5-ol
CID 136657207
3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid
CID 15950616

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 91326310) is 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is Cc1nc2c(O)n(CC(=O)N3CCN(S(C)(=O)=O)CC3)cc2c(-c2ccc(Cl)cc2Cl)c1CN.
What is the InChIKey of 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is VGUVXBXBBHEDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O4S/c1-13-16(10-25)20(15-4-3-14(23)9-18(15)24)17-11-28(22(31)21(17)26-13)12-19(30)27-5-7-29(8-6-27)34(2,32)33/h3-4,9,11,31H,5-8,10,12,25H2,1-2H3.
What are the key properties of 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 526.45 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 91326310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).