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

C25H25Cl2N7O2 — CID 136659137

IUPAC2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1nc2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(O)c2c(-c2ccc(Cl)cc2Cl)c1CN
InChIInChI=1S/C25H25Cl2N7O2/c1-15-18(12-28)22(17-4-3-16(26)11-19(17)27)23-20(31-15)13-34(24(23)36)14-21(35)32-7-9-33(10-8-32)25-29-5-2-6-30-25/h2-6,11,13,36H,7-10,12,14,28H2,1H3
InChIKeyKSHPSXJMDDAVOS-UHFFFAOYSA-N
MW526.43 g/mol
LogP3.62
Rot. Bonds5

About 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

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 (PubChem CID 136659137) has the molecular formula C25H25Cl2N7O2 and a molecular weight of 526.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID136659137
Molecular FormulaC25H25Cl2N7O2
Molecular Weight526.43 g/mol
Exact Mass525.14
IUPAC Name2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1nc2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(O)c2c(-c2ccc(Cl)cc2Cl)c1CN
InChIInChI=1S/C25H25Cl2N7O2/c1-15-18(12-28)22(17-4-3-16(26)11-19(17)27)23-20(31-15)13-34(24(23)36)14-21(35)32-7-9-33(10-8-32)25-29-5-2-6-30-25/h2-6,11,13,36H,7-10,12,14,28H2,1H3
InChIKeyKSHPSXJMDDAVOS-UHFFFAOYSA-N
XLogP3.62
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-piperidin-4-ylpyrrolo[3,4-b]pyridin-5-ol
CID 136657207
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)-5-hydroxy-2-methyl-6H-1,6-naphthyridin-7-one
CID 136503853
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
2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 113211979
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 55752716
4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolo[3,4-b]pyridine-3-carboxylic acid
CID 136654166
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
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5,6-dihydropyrrolo[3,4-b]pyridin-7-one
CID 15950456
N-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108950998

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(O)c2c(-c2ccc(Cl)cc2Cl)c1CN.
What is the InChIKey of 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?
The InChIKey is KSHPSXJMDDAVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N7O2/c1-15-18(12-28)22(17-4-3-16(26)11-19(17)27)23-20(31-15)13-34(24(23)36)14-21(35)32-7-9-33(10-8-32)25-29-5-2-6-30-25/h2-6,11,13,36H,7-10,12,14,28H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 526.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136659137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).