3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide

C25H26ClFN6O3 — CID 89420708

IUPAC3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide
SMILESCCNC(=O)c1c(C)c(Cl)cc(C(C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)c1OCC
InChIInChI=1S/C25H26ClFN6O3/c1-5-29-25(35)19-12(3)18(26)10-17(22(19)36-6-2)13(4)33-24-20(23(28)30-11-31-24)21(32-33)14-7-15(27)9-16(34)8-14/h7-11,13,34H,5-6H2,1-4H3,(H,29,35)(H2,28,30,31)
InChIKeyGRFVIMWLCZSKTB-UHFFFAOYSA-N
MW512.97 g/mol
LogP4.64
Rot. Bonds7

About 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide

3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide (PubChem CID 89420708) has the molecular formula C25H26ClFN6O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide.

Molecular Properties

Compound Name3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide
PubChem CID89420708
Molecular FormulaC25H26ClFN6O3
Molecular Weight512.97 g/mol
Exact Mass512.17
IUPAC Name3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide
SMILESCCNC(=O)c1c(C)c(Cl)cc(C(C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)c1OCC
InChIInChI=1S/C25H26ClFN6O3/c1-5-29-25(35)19-12(3)18(26)10-17(22(19)36-6-2)13(4)33-24-20(23(28)30-11-31-24)21(32-33)14-7-15(27)9-16(34)8-14/h7-11,13,34H,5-6H2,1-4H3,(H,29,35)(H2,28,30,31)
InChIKeyGRFVIMWLCZSKTB-UHFFFAOYSA-N
XLogP4.64
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide?
The IUPAC name of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide (CID 89420708) is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide.
What is the SMILES notation for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide?
The canonical SMILES for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide is CCNC(=O)c1c(C)c(Cl)cc(C(C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)c1OCC.
What is the InChIKey of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide?
The InChIKey is GRFVIMWLCZSKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O3/c1-5-29-25(35)19-12(3)18(26)10-17(22(19)36-6-2)13(4)33-24-20(23(28)30-11-31-24)21(32-33)14-7-15(27)9-16(34)8-14/h7-11,13,34H,5-6H2,1-4H3,(H,29,35)(H2,28,30,31).
What are the key properties of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide?
3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide has a molecular weight of 512.97 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide is sourced from PubChem (CID 89420708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).