3-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile

C26H18ClN9 — CID 164520922

IUPAC3-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile
SMILESCC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2cccc(C#N)c2)c2c(N)ncnc21
InChIInChI=1S/C26H18ClN9/c1-15(23-20-8-7-18(27)11-21(20)36(33-23)19-6-3-9-30-13-19)35-26-22(25(29)31-14-32-26)24(34-35)17-5-2-4-16(10-17)12-28/h2-11,13-15H,1H3,(H2,29,31,32)
InChIKeyXPIWBSHKZNWOGS-UHFFFAOYSA-N
MW491.95 g/mol
LogP4.94
Rot. Bonds4

About 3-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile

3-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile (PubChem CID 164520922) has the molecular formula C26H18ClN9 and a molecular weight of 491.95 g/mol. Its IUPAC name is 3-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile
PubChem CID164520922
Molecular FormulaC26H18ClN9
Molecular Weight491.95 g/mol
Exact Mass491.14
IUPAC Name3-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile
SMILESCC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2cccc(C#N)c2)c2c(N)ncnc21
InChIInChI=1S/C26H18ClN9/c1-15(23-20-8-7-18(27)11-21(20)36(33-23)19-6-3-9-30-13-19)35-26-22(25(29)31-14-32-26)24(34-35)17-5-2-4-16(10-17)12-28/h2-11,13-15H,1H3,(H2,29,31,32)
InChIKeyXPIWBSHKZNWOGS-UHFFFAOYSA-N
XLogP4.94
TPSA124.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile?
The IUPAC name of 3-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile (CID 164520922) is 3-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile.
What is the SMILES notation for 3-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile is CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2cccc(C#N)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile?
The InChIKey is XPIWBSHKZNWOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN9/c1-15(23-20-8-7-18(27)11-21(20)36(33-23)19-6-3-9-30-13-19)35-26-22(25(29)31-14-32-26)24(34-35)17-5-2-4-16(10-17)12-28/h2-11,13-15H,1H3,(H2,29,31,32).
What are the key properties of 3-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile?
3-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile has a molecular weight of 491.95 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile is sourced from PubChem (CID 164520922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).