5-bromo-3-[2-propyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one

C22H20BrN7O — CID 59023197

IUPAC5-bromo-3-[2-propyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one
SMILESCCCn1cc2c(C3C(=O)Nc4ccc(Br)cc43)nc(NCc3cccnc3)nc2n1
InChIInChI=1S/C22H20BrN7O/c1-2-8-30-12-16-19(18-15-9-14(23)5-6-17(15)26-21(18)31)27-22(28-20(16)29-30)25-11-13-4-3-7-24-10-13/h3-7,9-10,12,18H,2,8,11H2,1H3,(H,26,31)(H,25,28,29)
InChIKeyYEPROKBODSLTRT-UHFFFAOYSA-N
MW478.35 g/mol
LogP4.09
Rot. Bonds6

About 5-bromo-3-[2-propyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one

5-bromo-3-[2-propyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one (PubChem CID 59023197) has the molecular formula C22H20BrN7O and a molecular weight of 478.35 g/mol. Its IUPAC name is 5-bromo-3-[2-propyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-[2-propyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one
PubChem CID59023197
Molecular FormulaC22H20BrN7O
Molecular Weight478.35 g/mol
Exact Mass477.09
IUPAC Name5-bromo-3-[2-propyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one
SMILESCCCn1cc2c(C3C(=O)Nc4ccc(Br)cc43)nc(NCc3cccnc3)nc2n1
InChIInChI=1S/C22H20BrN7O/c1-2-8-30-12-16-19(18-15-9-14(23)5-6-17(15)26-21(18)31)27-22(28-20(16)29-30)25-11-13-4-3-7-24-10-13/h3-7,9-10,12,18H,2,8,11H2,1H3,(H,26,31)(H,25,28,29)
InChIKeyYEPROKBODSLTRT-UHFFFAOYSA-N
XLogP4.09
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indol-2-one
CID 145946114
4-[4-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CID 137348547
1,1,5'-Trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362923
N-(4-bromophenyl)-N'-pyrido[1',2':1,5]pyrazolo[3,4-d]pyrimidin-4-ylurea
CID 11689490
1-(3-(4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethyl-1H-pyrazol-3-yl)phenyl)-3-phenylurea
CID 44587584
1-(1-Methylethyl)-N-[(6-methyl-2-oxo-4-propyl-1,2-dihydro-3-pyridinyl)methyl]-6-(4-pyridinyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 56597562
cis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 150279663
trans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide
CID 151341389
N-[2-(2-bromoanilino)-2-oxoethyl]-6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 16321864
6-phenyl-N-(propan-2-yl)-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 17458167
1-isopropyl-6-phenyl-N-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 35035001
N-cyclopropyl-6-phenyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 40708386

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-propyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-[2-propyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one (CID 59023197) is 5-bromo-3-[2-propyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-[2-propyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-[2-propyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one is CCCn1cc2c(C3C(=O)Nc4ccc(Br)cc43)nc(NCc3cccnc3)nc2n1.
What is the InChIKey of 5-bromo-3-[2-propyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one?
The InChIKey is YEPROKBODSLTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN7O/c1-2-8-30-12-16-19(18-15-9-14(23)5-6-17(15)26-21(18)31)27-22(28-20(16)29-30)25-11-13-4-3-7-24-10-13/h3-7,9-10,12,18H,2,8,11H2,1H3,(H,26,31)(H,25,28,29).
What are the key properties of 5-bromo-3-[2-propyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one?
5-bromo-3-[2-propyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one has a molecular weight of 478.35 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-propyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 59023197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).