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

C25H19ClN8 — CID 164520909

IUPAC1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C25H19ClN8/c1-15(22-19-10-9-17(26)12-20(19)34(31-22)18-8-5-11-28-13-18)33-25-21(24(27)29-14-30-25)23(32-33)16-6-3-2-4-7-16/h2-15H,1H3,(H2,27,29,30)
InChIKeyBEXBEQYAIUWQFT-UHFFFAOYSA-N
MW466.94 g/mol
LogP5.07
Rot. Bonds4

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

1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 164520909) has the molecular formula C25H19ClN8 and a molecular weight of 466.94 g/mol. Its IUPAC name is 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID164520909
Molecular FormulaC25H19ClN8
Molecular Weight466.94 g/mol
Exact Mass466.14
IUPAC Name1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C25H19ClN8/c1-15(22-19-10-9-17(26)12-20(19)34(31-22)18-8-5-11-28-13-18)33-25-21(24(27)29-14-30-25)23(32-33)16-6-3-2-4-7-16/h2-15H,1H3,(H2,27,29,30)
InChIKeyBEXBEQYAIUWQFT-UHFFFAOYSA-N
XLogP5.07
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine (CID 164520909) is 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine is CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(-c2ccccc2)c2c(N)ncnc21.
What is the InChIKey of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BEXBEQYAIUWQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN8/c1-15(22-19-10-9-17(26)12-20(19)34(31-22)18-8-5-11-28-13-18)33-25-21(24(27)29-14-30-25)23(32-33)16-6-3-2-4-7-16/h2-15H,1H3,(H2,27,29,30).
What are the key properties of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 466.94 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 164520909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).