3-(N-[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]anilino)benzoic acid

C39H34FN7O2 — CID 69291988

IUPAC3-(N-[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]anilino)benzoic acid
SMILESNc1ncnc2c1c(-c1ccc3c(ccn3Cc3ccccc3F)c1)nn2C1CCC(N(c2ccccc2)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C39H34FN7O2/c40-33-12-5-4-7-28(33)23-45-20-19-25-21-26(13-18-34(25)45)36-35-37(41)42-24-43-38(35)47(44-36)31-16-14-30(15-17-31)46(29-9-2-1-3-10-29)32-11-6-8-27(22-32)39(48)49/h1-13,18-22,24,30-31H,14-17,23H2,(H,48,49)(H2,41,42,43)
InChIKeyWGGMXGLWKCXSAL-UHFFFAOYSA-N
MW651.75 g/mol
LogP8.24
Rot. Bonds8

About 3-(N-[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]anilino)benzoic acid

3-(N-[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]anilino)benzoic acid (PubChem CID 69291988) has the molecular formula C39H34FN7O2 and a molecular weight of 651.75 g/mol. Its IUPAC name is 3-(N-[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]anilino)benzoic acid.

Molecular Properties

Compound Name3-(N-[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]anilino)benzoic acid
PubChem CID69291988
Molecular FormulaC39H34FN7O2
Molecular Weight651.75 g/mol
Exact Mass651.28
IUPAC Name3-(N-[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]anilino)benzoic acid
SMILESNc1ncnc2c1c(-c1ccc3c(ccn3Cc3ccccc3F)c1)nn2C1CCC(N(c2ccccc2)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C39H34FN7O2/c40-33-12-5-4-7-28(33)23-45-20-19-25-21-26(13-18-34(25)45)36-35-37(41)42-24-43-38(35)47(44-36)31-16-14-30(15-17-31)46(29-9-2-1-3-10-29)32-11-6-8-27(22-32)39(48)49/h1-13,18-22,24,30-31H,14-17,23H2,(H,48,49)(H2,41,42,43)
InChIKeyWGGMXGLWKCXSAL-UHFFFAOYSA-N
XLogP8.24
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.75
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-amino-1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817313
3-(4-amino-3-fluorophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386267
[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
CID 6539955
1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 177375618
4-[4-amino-3-(2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 90825625
1-[(3R)-3-[4-amino-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203362
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide
CID 126717856
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide
CID 59981440
3-(4-aminophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386266
acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162318855
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide
CID 59981390
5-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol
CID 118025676

Frequently Asked Questions

What is the IUPAC name of 3-(N-[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]anilino)benzoic acid?
The IUPAC name of 3-(N-[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]anilino)benzoic acid (CID 69291988) is 3-(N-[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]anilino)benzoic acid.
What is the SMILES notation for 3-(N-[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]anilino)benzoic acid?
The canonical SMILES for 3-(N-[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]anilino)benzoic acid is Nc1ncnc2c1c(-c1ccc3c(ccn3Cc3ccccc3F)c1)nn2C1CCC(N(c2ccccc2)c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-(N-[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]anilino)benzoic acid?
The InChIKey is WGGMXGLWKCXSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34FN7O2/c40-33-12-5-4-7-28(33)23-45-20-19-25-21-26(13-18-34(25)45)36-35-37(41)42-24-43-38(35)47(44-36)31-16-14-30(15-17-31)46(29-9-2-1-3-10-29)32-11-6-8-27(22-32)39(48)49/h1-13,18-22,24,30-31H,14-17,23H2,(H,48,49)(H2,41,42,43).
What are the key properties of 3-(N-[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]anilino)benzoic acid?
3-(N-[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]anilino)benzoic acid has a molecular weight of 651.75 g/mol, XLogP of 8.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]anilino)benzoic acid is sourced from PubChem (CID 69291988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).