2-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one

C29H20FN7O2 — CID 53234837

IUPAC2-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
SMILESCC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc3cn[nH]c3c2)c2c(N)ncnc21
InChIInChI=1S/C29H20FN7O2/c1-15(27-23(16-5-4-6-19(30)11-16)26(38)20-7-2-3-8-22(20)39-27)37-29-24(28(31)32-14-33-29)25(36-37)17-9-10-18-13-34-35-21(18)12-17/h2-15H,1H3,(H,34,35)(H2,31,32,33)
InChIKeySULMZJPPHJCQAG-UHFFFAOYSA-N
MW517.52 g/mol
LogP5.47
Rot. Bonds4

About 2-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one

2-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one (PubChem CID 53234837) has the molecular formula C29H20FN7O2 and a molecular weight of 517.52 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
PubChem CID53234837
Molecular FormulaC29H20FN7O2
Molecular Weight517.52 g/mol
Exact Mass517.17
IUPAC Name2-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
SMILESCC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc3cn[nH]c3c2)c2c(N)ncnc21
InChIInChI=1S/C29H20FN7O2/c1-15(27-23(16-5-4-6-19(30)11-16)26(38)20-7-2-3-8-22(20)39-27)37-29-24(28(31)32-14-33-29)25(36-37)17-9-10-18-13-34-35-21(18)12-17/h2-15H,1H3,(H,34,35)(H2,31,32,33)
InChIKeySULMZJPPHJCQAG-UHFFFAOYSA-N
XLogP5.47
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.52
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one (CID 53234837) is 2-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one is CC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc3cn[nH]c3c2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is SULMZJPPHJCQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN7O2/c1-15(27-23(16-5-4-6-19(30)11-16)26(38)20-7-2-3-8-22(20)39-27)37-29-24(28(31)32-14-33-29)25(36-37)17-9-10-18-13-34-35-21(18)12-17/h2-15H,1H3,(H,34,35)(H2,31,32,33).
What are the key properties of 2-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
2-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 517.52 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 53234837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).