benzene;3-[2-[2-bromo-4-fluoro-5-(1-pyrrolidin-1-ylethenylamino)phenyl]ethynyl]-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine;ethane

C29H33BrFN7 — CID 169209059

IUPACbenzene;3-[2-[2-bromo-4-fluoro-5-(1-pyrrolidin-1-ylethenylamino)phenyl]ethynyl]-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine;ethane
SMILESC=C(Nc1cc(C#Cc2nn(CC)c3ncnc(N)c23)c(Br)cc1F)N1CCCC1.CC.c1ccccc1
InChIInChI=1S/C21H21BrFN7.C6H6.C2H6/c1-3-30-21-19(20(24)25-12-26-21)17(28-30)7-6-14-10-18(16(23)11-15(14)22)27-13(2)29-8-4-5-9-29;1-2-4-6-5-3-1;1-2/h10-12,27H,2-5,8-9H2,1H3,(H2,24,25,26);1-6H;1-2H3
InChIKeyFHYHHQHWKKWPAD-UHFFFAOYSA-N
MW578.53 g/mol
LogP6.42
Rot. Bonds4

About benzene;3-[2-[2-bromo-4-fluoro-5-(1-pyrrolidin-1-ylethenylamino)phenyl]ethynyl]-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine;ethane

benzene;3-[2-[2-bromo-4-fluoro-5-(1-pyrrolidin-1-ylethenylamino)phenyl]ethynyl]-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine;ethane (PubChem CID 169209059) has the molecular formula C29H33BrFN7 and a molecular weight of 578.53 g/mol. Its IUPAC name is benzene;3-[2-[2-bromo-4-fluoro-5-(1-pyrrolidin-1-ylethenylamino)phenyl]ethynyl]-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine;ethane.

Molecular Properties

Compound Namebenzene;3-[2-[2-bromo-4-fluoro-5-(1-pyrrolidin-1-ylethenylamino)phenyl]ethynyl]-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine;ethane
PubChem CID169209059
Molecular FormulaC29H33BrFN7
Molecular Weight578.53 g/mol
Exact Mass577.20
IUPAC Namebenzene;3-[2-[2-bromo-4-fluoro-5-(1-pyrrolidin-1-ylethenylamino)phenyl]ethynyl]-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine;ethane
SMILESC=C(Nc1cc(C#Cc2nn(CC)c3ncnc(N)c23)c(Br)cc1F)N1CCCC1.CC.c1ccccc1
InChIInChI=1S/C21H21BrFN7.C6H6.C2H6/c1-3-30-21-19(20(24)25-12-26-21)17(28-30)7-6-14-10-18(16(23)11-15(14)22)27-13(2)29-8-4-5-9-29;1-2-4-6-5-3-1;1-2/h10-12,27H,2-5,8-9H2,1H3,(H2,24,25,26);1-6H;1-2H3
InChIKeyFHYHHQHWKKWPAD-UHFFFAOYSA-N
XLogP6.42
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.53
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide
CID 169209082
1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175142062
(2S)-3-[4-amino-3-[2-[2-methyl-5-(methylamino)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol
CID 145120331
(2S)-3-[4-amino-3-[2-(5-amino-2-methylphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol
CID 145120226
1-[3-[4-amino-3-[2-(6,7-difluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 170388805
1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122419229
1,2-difluorobenzene;ethene;N-ethyl-N-[1-[3-[2-[1-ethyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylanilino]ethyl]hydroxylamine
CID 169209146
N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide
CID 122419242
1-[(3S)-3-[4-amino-3-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166973325
N-(4-bromo-2,5-difluorophenyl)piperidine-1-carboxamide
CID 107610837
1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175459226
N-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 122419192

Frequently Asked Questions

What is the IUPAC name of benzene;3-[2-[2-bromo-4-fluoro-5-(1-pyrrolidin-1-ylethenylamino)phenyl]ethynyl]-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine;ethane?
The IUPAC name of benzene;3-[2-[2-bromo-4-fluoro-5-(1-pyrrolidin-1-ylethenylamino)phenyl]ethynyl]-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine;ethane (CID 169209059) is benzene;3-[2-[2-bromo-4-fluoro-5-(1-pyrrolidin-1-ylethenylamino)phenyl]ethynyl]-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine;ethane.
What is the SMILES notation for benzene;3-[2-[2-bromo-4-fluoro-5-(1-pyrrolidin-1-ylethenylamino)phenyl]ethynyl]-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine;ethane?
The canonical SMILES for benzene;3-[2-[2-bromo-4-fluoro-5-(1-pyrrolidin-1-ylethenylamino)phenyl]ethynyl]-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine;ethane is C=C(Nc1cc(C#Cc2nn(CC)c3ncnc(N)c23)c(Br)cc1F)N1CCCC1.CC.c1ccccc1.
What is the InChIKey of benzene;3-[2-[2-bromo-4-fluoro-5-(1-pyrrolidin-1-ylethenylamino)phenyl]ethynyl]-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine;ethane?
The InChIKey is FHYHHQHWKKWPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN7.C6H6.C2H6/c1-3-30-21-19(20(24)25-12-26-21)17(28-30)7-6-14-10-18(16(23)11-15(14)22)27-13(2)29-8-4-5-9-29;1-2-4-6-5-3-1;1-2/h10-12,27H,2-5,8-9H2,1H3,(H2,24,25,26);1-6H;1-2H3.
What are the key properties of benzene;3-[2-[2-bromo-4-fluoro-5-(1-pyrrolidin-1-ylethenylamino)phenyl]ethynyl]-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine;ethane?
benzene;3-[2-[2-bromo-4-fluoro-5-(1-pyrrolidin-1-ylethenylamino)phenyl]ethynyl]-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine;ethane has a molecular weight of 578.53 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-[2-[2-bromo-4-fluoro-5-(1-pyrrolidin-1-ylethenylamino)phenyl]ethynyl]-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine;ethane is sourced from PubChem (CID 169209059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).