1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C25H18Cl2N8 — CID 25096029

IUPAC1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1cc(-c2nn(Cc3cc4c(Cl)cccc4nc3-c3ccccc3Cl)c3ncnc(N)c23)cn1
InChIInChI=1S/C25H18Cl2N8/c1-34-11-15(10-31-34)23-21-24(28)29-13-30-25(21)35(33-23)12-14-9-17-19(27)7-4-8-20(17)32-22(14)16-5-2-3-6-18(16)26/h2-11,13H,12H2,1H3,(H2,28,29,30)
InChIKeyJSYOISOEBLCVEJ-UHFFFAOYSA-N
MW501.38 g/mol
LogP5.38
Rot. Bonds4

About 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 25096029) has the molecular formula C25H18Cl2N8 and a molecular weight of 501.38 g/mol. Its IUPAC name is 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID25096029
Molecular FormulaC25H18Cl2N8
Molecular Weight501.38 g/mol
Exact Mass500.10
IUPAC Name1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1cc(-c2nn(Cc3cc4c(Cl)cccc4nc3-c3ccccc3Cl)c3ncnc(N)c23)cn1
InChIInChI=1S/C25H18Cl2N8/c1-34-11-15(10-31-34)23-21-24(28)29-13-30-25(21)35(33-23)12-14-9-17-19(27)7-4-8-20(17)32-22(14)16-5-2-3-6-18(16)26/h2-11,13H,12H2,1H3,(H2,28,29,30)
InChIKeyJSYOISOEBLCVEJ-UHFFFAOYSA-N
XLogP5.38
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.38
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 25096029) is 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cn1cc(-c2nn(Cc3cc4c(Cl)cccc4nc3-c3ccccc3Cl)c3ncnc(N)c23)cn1.
What is the InChIKey of 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JSYOISOEBLCVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N8/c1-34-11-15(10-31-34)23-21-24(28)29-13-30-25(21)35(33-23)12-14-9-17-19(27)7-4-8-20(17)32-22(14)16-5-2-3-6-18(16)26/h2-11,13H,12H2,1H3,(H2,28,29,30).
What are the key properties of 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 501.38 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25096029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).