3-(1,3-benzodioxol-5-yl)-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C26H19ClN8O2 — CID 164520964

IUPAC3-(1,3-benzodioxol-5-yl)-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21
InChIInChI=1S/C26H19ClN8O2/c1-14(23-18-6-5-16(27)10-19(18)35(32-23)17-3-2-8-29-11-17)34-26-22(25(28)30-12-31-26)24(33-34)15-4-7-20-21(9-15)37-13-36-20/h2-12,14H,13H2,1H3,(H2,28,30,31)
InChIKeyCWEKCMUQYRQPRS-UHFFFAOYSA-N
MW510.95 g/mol
LogP4.80
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(1,3-benzodioxol-5-yl)-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 164520964) has the molecular formula C26H19ClN8O2 and a molecular weight of 510.95 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID164520964
Molecular FormulaC26H19ClN8O2
Molecular Weight510.95 g/mol
Exact Mass510.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21
InChIInChI=1S/C26H19ClN8O2/c1-14(23-18-6-5-16(27)10-19(18)35(32-23)17-3-2-8-29-11-17)34-26-22(25(28)30-12-31-26)24(33-34)15-4-7-20-21(9-15)37-13-36-20/h2-12,14H,13H2,1H3,(H2,28,30,31)
InChIKeyCWEKCMUQYRQPRS-UHFFFAOYSA-N
XLogP4.80
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.95
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 164520964) is 3-(1,3-benzodioxol-5-yl)-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CWEKCMUQYRQPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN8O2/c1-14(23-18-6-5-16(27)10-19(18)35(32-23)17-3-2-8-29-11-17)34-26-22(25(28)30-12-31-26)24(33-34)15-4-7-20-21(9-15)37-13-36-20/h2-12,14H,13H2,1H3,(H2,28,30,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(1,3-benzodioxol-5-yl)-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 510.95 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 164520964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).