4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N-methylbenzamide

C24H24ClFN6O2 — CID 71510230

IUPAC4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2c(C)c(Cl)cc(C(C)n3nc(C)c4c(N)ncnc43)c2OC)cc1F
InChIInChI=1S/C24H24ClFN6O2/c1-11-17(25)9-16(13(3)32-23-20(12(2)31-32)22(27)29-10-30-23)21(34-5)19(11)14-6-7-15(18(26)8-14)24(33)28-4/h6-10,13H,1-5H3,(H,28,33)(H2,27,29,30)
InChIKeyNJMVVKSDTMRUPW-UHFFFAOYSA-N
MW482.95 g/mol
LogP4.46
Rot. Bonds5

About 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N-methylbenzamide

4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N-methylbenzamide (PubChem CID 71510230) has the molecular formula C24H24ClFN6O2 and a molecular weight of 482.95 g/mol. Its IUPAC name is 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N-methylbenzamide
PubChem CID71510230
Molecular FormulaC24H24ClFN6O2
Molecular Weight482.95 g/mol
Exact Mass482.16
IUPAC Name4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2c(C)c(Cl)cc(C(C)n3nc(C)c4c(N)ncnc43)c2OC)cc1F
InChIInChI=1S/C24H24ClFN6O2/c1-11-17(25)9-16(13(3)32-23-20(12(2)31-32)22(27)29-10-30-23)21(34-5)19(11)14-6-7-15(18(26)8-14)24(33)28-4/h6-10,13H,1-5H3,(H,28,33)(H2,27,29,30)
InChIKeyNJMVVKSDTMRUPW-UHFFFAOYSA-N
XLogP4.46
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N-methylbenzamide (CID 71510230) is 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(-c2c(C)c(Cl)cc(C(C)n3nc(C)c4c(N)ncnc43)c2OC)cc1F.
What is the InChIKey of 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N-methylbenzamide?
The InChIKey is NJMVVKSDTMRUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O2/c1-11-17(25)9-16(13(3)32-23-20(12(2)31-32)22(27)29-10-30-23)21(34-5)19(11)14-6-7-15(18(26)8-14)24(33)28-4/h6-10,13H,1-5H3,(H,28,33)(H2,27,29,30).
What are the key properties of 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N-methylbenzamide?
4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N-methylbenzamide has a molecular weight of 482.95 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 71510230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).