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

C27H22ClN9O — CID 164520915

IUPAC4-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2nn(C(C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1
InChIInChI=1S/C27H22ClN9O/c1-15(23-20-10-9-18(28)12-21(20)37(34-23)19-4-3-11-31-13-19)36-26-22(25(29)32-14-33-26)24(35-36)16-5-7-17(8-6-16)27(38)30-2/h3-15H,1-2H3,(H,30,38)(H2,29,32,33)
InChIKeyYLIYSURRLLEWGV-UHFFFAOYSA-N
MW523.99 g/mol
LogP4.43
Rot. Bonds5

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

4-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 164520915) has the molecular formula C27H22ClN9O and a molecular weight of 523.99 g/mol. Its IUPAC name is 4-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
PubChem CID164520915
Molecular FormulaC27H22ClN9O
Molecular Weight523.99 g/mol
Exact Mass523.16
IUPAC Name4-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2nn(C(C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1
InChIInChI=1S/C27H22ClN9O/c1-15(23-20-10-9-18(28)12-21(20)37(34-23)19-4-3-11-31-13-19)36-26-22(25(29)32-14-33-26)24(35-36)16-5-7-17(8-6-16)27(38)30-2/h3-15H,1-2H3,(H,30,38)(H2,29,32,33)
InChIKeyYLIYSURRLLEWGV-UHFFFAOYSA-N
XLogP4.43
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.99
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide 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 4-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The IUPAC name of 4-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 164520915) is 4-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2nn(C(C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The InChIKey is YLIYSURRLLEWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN9O/c1-15(23-20-10-9-18(28)12-21(20)37(34-23)19-4-3-11-31-13-19)36-26-22(25(29)32-14-33-26)24(35-36)16-5-7-17(8-6-16)27(38)30-2/h3-15H,1-2H3,(H,30,38)(H2,29,32,33).
What are the key properties of 4-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
4-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 523.99 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 164520915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).