3-bromo-6-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-5H-pyrrolo[3,4-b]pyridin-7-one

C25H21BrN8O — CID 170672822

IUPAC3-bromo-6-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4cc(Br)cnc4C3=O)cccc12
InChIInChI=1S/C25H21BrN8O/c1-13-9-29-25(30-20-7-14(2)33(3)32-20)31-21(13)18-11-28-23-17(18)5-4-6-19(23)34-12-15-8-16(26)10-27-22(15)24(34)35/h4-11,28H,12H2,1-3H3,(H,29,30,31,32)
InChIKeyKAXAXEMDMHBUHI-UHFFFAOYSA-N
MW529.40 g/mol
LogP5.04
Rot. Bonds4

About 3-bromo-6-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-5H-pyrrolo[3,4-b]pyridin-7-one

3-bromo-6-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 170672822) has the molecular formula C25H21BrN8O and a molecular weight of 529.40 g/mol. Its IUPAC name is 3-bromo-6-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name3-bromo-6-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID170672822
Molecular FormulaC25H21BrN8O
Molecular Weight529.40 g/mol
Exact Mass528.10
IUPAC Name3-bromo-6-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4cc(Br)cnc4C3=O)cccc12
InChIInChI=1S/C25H21BrN8O/c1-13-9-29-25(30-20-7-14(2)33(3)32-20)31-21(13)18-11-28-23-17(18)5-4-6-19(23)34-12-15-8-16(26)10-27-22(15)24(34)35/h4-11,28H,12H2,1-3H3,(H,29,30,31,32)
InChIKeyKAXAXEMDMHBUHI-UHFFFAOYSA-N
XLogP5.04
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.40
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-fluoro-5-methyl-3-pyridinyl)-3H-isoindol-1-one
CID 170673279
4-(6-chloro-3-pyridinyl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
CID 170672806
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-methyl-4-pyridinyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 170673207
methyl 2-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]benzoate
CID 170672770
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-3H-isoindol-1-one
CID 170673119
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-[2-(methylamino)-4-pyridinyl]-3H-isoindol-1-one
CID 170673067
3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-N-methyl-1H-indol-7-amine
CID 170715161
N-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]oxane-4-carboxamide
CID 170672880
4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 170673040
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(3-pyridin-3-yloxyazetidin-1-yl)acetamide
CID 170673262
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-pyridin-4-yloxypiperidin-1-yl)acetamide
CID 170673157
N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]acetamide
CID 170715221

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 3-bromo-6-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-5H-pyrrolo[3,4-b]pyridin-7-one (CID 170672822) is 3-bromo-6-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 3-bromo-6-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 3-bromo-6-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-5H-pyrrolo[3,4-b]pyridin-7-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4cc(Br)cnc4C3=O)cccc12.
What is the InChIKey of 3-bromo-6-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is KAXAXEMDMHBUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN8O/c1-13-9-29-25(30-20-7-14(2)33(3)32-20)31-21(13)18-11-28-23-17(18)5-4-6-19(23)34-12-15-8-16(26)10-27-22(15)24(34)35/h4-11,28H,12H2,1-3H3,(H,29,30,31,32).
What are the key properties of 3-bromo-6-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-5H-pyrrolo[3,4-b]pyridin-7-one?
3-bromo-6-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 529.40 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 170672822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).