1-[3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one

C22H17ClN6O2 — CID 118025546

IUPAC1-[3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)c2ccccc21
InChIInChI=1S/C22H17ClN6O2/c1-2-18(31)28-10-16(13-5-3-4-6-15(13)28)29-22-19(21(24)25-11-26-22)20(27-29)12-7-8-14(23)17(30)9-12/h2-9,11,16,30H,1,10H2,(H2,24,25,26)
InChIKeyJSMVPYINTRIYHO-UHFFFAOYSA-N
MW432.87 g/mol
LogP3.56
Rot. Bonds3

About 1-[3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one (PubChem CID 118025546) has the molecular formula C22H17ClN6O2 and a molecular weight of 432.87 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one
PubChem CID118025546
Molecular FormulaC22H17ClN6O2
Molecular Weight432.87 g/mol
Exact Mass432.11
IUPAC Name1-[3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)c2ccccc21
InChIInChI=1S/C22H17ClN6O2/c1-2-18(31)28-10-16(13-5-3-4-6-15(13)28)29-22-19(21(24)25-11-26-22)20(27-29)12-7-8-14(23)17(30)9-12/h2-9,11,16,30H,1,10H2,(H2,24,25,26)
InChIKeyJSMVPYINTRIYHO-UHFFFAOYSA-N
XLogP3.56
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one (CID 118025546) is 1-[3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(n2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)c2ccccc21.
What is the InChIKey of 1-[3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The InChIKey is JSMVPYINTRIYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O2/c1-2-18(31)28-10-16(13-5-3-4-6-15(13)28)29-22-19(21(24)25-11-26-22)20(27-29)12-7-8-14(23)17(30)9-12/h2-9,11,16,30H,1,10H2,(H2,24,25,26).
What are the key properties of 1-[3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?
1-[3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one has a molecular weight of 432.87 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118025546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).