2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene

C24H22F5N5O — CID 169211538

IUPAC2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene
SMILESCNc1ncc2c(-c3cc(C(F)(F)F)c(F)c(O)c3F)nn(C)c2n1.c1ccc2c(c1)CCCC2
InChIInChI=1S/C14H10F5N5O.C10H12/c1-20-13-21-4-6-10(23-24(2)12(6)22-13)5-3-7(14(17,18)19)9(16)11(25)8(5)15;1-2-6-10-8-4-3-7-9(10)5-1/h3-4,25H,1-2H3,(H,20,21,22);1-2,5-6H,3-4,7-8H2
InChIKeySPRIMVVWTOYKRI-UHFFFAOYSA-N
MW491.46 g/mol
LogP5.64
Rot. Bonds2

About 2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene

2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene (PubChem CID 169211538) has the molecular formula C24H22F5N5O and a molecular weight of 491.46 g/mol. Its IUPAC name is 2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene
PubChem CID169211538
Molecular FormulaC24H22F5N5O
Molecular Weight491.46 g/mol
Exact Mass491.17
IUPAC Name2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene
SMILESCNc1ncc2c(-c3cc(C(F)(F)F)c(F)c(O)c3F)nn(C)c2n1.c1ccc2c(c1)CCCC2
InChIInChI=1S/C14H10F5N5O.C10H12/c1-20-13-21-4-6-10(23-24(2)12(6)22-13)5-3-7(14(17,18)19)9(16)11(25)8(5)15;1-2-6-10-8-4-3-7-9(10)5-1/h3-4,25H,1-2H3,(H,20,21,22);1-2,5-6H,3-4,7-8H2
InChIKeySPRIMVVWTOYKRI-UHFFFAOYSA-N
XLogP5.64
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene (CID 169211538) is 2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene is CNc1ncc2c(-c3cc(C(F)(F)F)c(F)c(O)c3F)nn(C)c2n1.c1ccc2c(c1)CCCC2.
What is the InChIKey of 2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene?
The InChIKey is SPRIMVVWTOYKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5N5O.C10H12/c1-20-13-21-4-6-10(23-24(2)12(6)22-13)5-3-7(14(17,18)19)9(16)11(25)8(5)15;1-2-6-10-8-4-3-7-9(10)5-1/h3-4,25H,1-2H3,(H,20,21,22);1-2,5-6H,3-4,7-8H2.
What are the key properties of 2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene?
2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene has a molecular weight of 491.46 g/mol, XLogP of 5.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 169211538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).