1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

C28H20ClN9 — CID 164520946

IUPAC1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21
InChIInChI=1S/C28H20ClN9/c1-16(25-21-9-8-19(29)12-23(21)38(35-25)20-6-4-10-31-14-20)37-28-24(27(30)33-15-34-28)26(36-37)18-11-17-5-2-3-7-22(17)32-13-18/h2-16H,1H3,(H2,30,33,34)
InChIKeyXPXRJNAWQZGGLO-UHFFFAOYSA-N
MW517.98 g/mol
LogP5.62
Rot. Bonds4

About 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 164520946) has the molecular formula C28H20ClN9 and a molecular weight of 517.98 g/mol. Its IUPAC name is 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID164520946
Molecular FormulaC28H20ClN9
Molecular Weight517.98 g/mol
Exact Mass517.15
IUPAC Name1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21
InChIInChI=1S/C28H20ClN9/c1-16(25-21-9-8-19(29)12-23(21)38(35-25)20-6-4-10-31-14-20)37-28-24(27(30)33-15-34-28)26(36-37)18-11-17-5-2-3-7-22(17)32-13-18/h2-16H,1H3,(H2,30,33,34)
InChIKeyXPXRJNAWQZGGLO-UHFFFAOYSA-N
XLogP5.62
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.98
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 164520946) is 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21.
What is the InChIKey of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XPXRJNAWQZGGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN9/c1-16(25-21-9-8-19(29)12-23(21)38(35-25)20-6-4-10-31-14-20)37-28-24(27(30)33-15-34-28)26(36-37)18-11-17-5-2-3-7-22(17)32-13-18/h2-16H,1H3,(H2,30,33,34).
What are the key properties of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 517.98 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 164520946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).