2-[1-[6-[4-[bis(methylsulfonyl)amino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid

C29H26N6O6S2 — CID 151464199

IUPAC2-[1-[6-[4-[bis(methylsulfonyl)amino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid
SMILESCS(=O)(=O)N(c1ccc(Nc2ncc3cnn(C4CCc5cc(-c6ccccc6C(=O)O)ccc54)c3n2)cc1)S(C)(=O)=O
InChIInChI=1S/C29H26N6O6S2/c1-42(38,39)35(43(2,40)41)22-11-9-21(10-12-22)32-29-30-16-20-17-31-34(27(20)33-29)26-14-8-19-15-18(7-13-24(19)26)23-5-3-4-6-25(23)28(36)37/h3-7,9-13,15-17,26H,8,14H2,1-2H3,(H,36,37)(H,30,32,33)
InChIKeyPJCICYVJBNFUBM-UHFFFAOYSA-N
MW618.70 g/mol
LogP4.20
Rot. Bonds8

About 2-[1-[6-[4-[bis(methylsulfonyl)amino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid

2-[1-[6-[4-[bis(methylsulfonyl)amino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid (PubChem CID 151464199) has the molecular formula C29H26N6O6S2 and a molecular weight of 618.70 g/mol. Its IUPAC name is 2-[1-[6-[4-[bis(methylsulfonyl)amino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-[6-[4-[bis(methylsulfonyl)amino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid
PubChem CID151464199
Molecular FormulaC29H26N6O6S2
Molecular Weight618.70 g/mol
Exact Mass618.14
IUPAC Name2-[1-[6-[4-[bis(methylsulfonyl)amino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid
SMILESCS(=O)(=O)N(c1ccc(Nc2ncc3cnn(C4CCc5cc(-c6ccccc6C(=O)O)ccc54)c3n2)cc1)S(C)(=O)=O
InChIInChI=1S/C29H26N6O6S2/c1-42(38,39)35(43(2,40)41)22-11-9-21(10-12-22)32-29-30-16-20-17-31-34(27(20)33-29)26-14-8-19-15-18(7-13-24(19)26)23-5-3-4-6-25(23)28(36)37/h3-7,9-13,15-17,26H,8,14H2,1-2H3,(H,36,37)(H,30,32,33)
InChIKeyPJCICYVJBNFUBM-UHFFFAOYSA-N
XLogP4.20
TPSA164.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.70
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
CID 24998095
N-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
CID 24997477
1-(2,3-dihydro-1H-inden-1-yl)-N-phenylpyrazolo[3,4-d]pyrimidin-6-amine
CID 141212767
4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide
CID 25001911
N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
CID 68706969
N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide
CID 68704485
4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide
CID 91453622
N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 169275307
2-[1-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]benzoic acid
CID 19008921
N-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
CID 59419390
5-[2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]quinazolin-8-yl]pyridine-3-carboxylic acid
CID 175252170
1-cycloheptyl-6-[4-(dimethylsulfamoylamino)anilino]pyrazolo[3,4-d]pyrimidine
CID 24958986

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[4-[bis(methylsulfonyl)amino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid?
The IUPAC name of 2-[1-[6-[4-[bis(methylsulfonyl)amino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid (CID 151464199) is 2-[1-[6-[4-[bis(methylsulfonyl)amino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid.
What is the SMILES notation for 2-[1-[6-[4-[bis(methylsulfonyl)amino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid?
The canonical SMILES for 2-[1-[6-[4-[bis(methylsulfonyl)amino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid is CS(=O)(=O)N(c1ccc(Nc2ncc3cnn(C4CCc5cc(-c6ccccc6C(=O)O)ccc54)c3n2)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[1-[6-[4-[bis(methylsulfonyl)amino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid?
The InChIKey is PJCICYVJBNFUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O6S2/c1-42(38,39)35(43(2,40)41)22-11-9-21(10-12-22)32-29-30-16-20-17-31-34(27(20)33-29)26-14-8-19-15-18(7-13-24(19)26)23-5-3-4-6-25(23)28(36)37/h3-7,9-13,15-17,26H,8,14H2,1-2H3,(H,36,37)(H,30,32,33).
What are the key properties of 2-[1-[6-[4-[bis(methylsulfonyl)amino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid?
2-[1-[6-[4-[bis(methylsulfonyl)amino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid has a molecular weight of 618.70 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[4-[bis(methylsulfonyl)amino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-5-yl]benzoic acid is sourced from PubChem (CID 151464199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).