1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol

C37H27F6N11O3 — CID 157303247

IUPAC1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol
SMILESFC(F)(F)Oc1ccc(Nc2ncnc3c2cnn3Cc2cccnc2)cc1.Oc1cccc(Cn2ncc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)c1
InChIInChI=1S/C19H14F3N5O2.C18H13F3N6O/c20-19(21,22)29-15-6-4-13(5-7-15)26-17-16-9-25-27(18(16)24-11-23-17)10-12-2-1-3-14(28)8-12;19-18(20,21)28-14-5-3-13(4-6-14)26-16-15-9-25-27(17(15)24-11-23-16)10-12-2-1-7-22-8-12/h1-9,11,28H,10H2,(H,23,24,26);1-9,11H,10H2,(H,23,24,26)
InChIKeyBCDLVFRLFVOUCK-UHFFFAOYSA-N
MW787.69 g/mol
LogP8.13
Rot. Bonds10

About 1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol

1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol (PubChem CID 157303247) has the molecular formula C37H27F6N11O3 and a molecular weight of 787.69 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol
PubChem CID157303247
Molecular FormulaC37H27F6N11O3
Molecular Weight787.69 g/mol
Exact Mass787.22
IUPAC Name1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol
SMILESFC(F)(F)Oc1ccc(Nc2ncnc3c2cnn3Cc2cccnc2)cc1.Oc1cccc(Cn2ncc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)c1
InChIInChI=1S/C19H14F3N5O2.C18H13F3N6O/c20-19(21,22)29-15-6-4-13(5-7-15)26-17-16-9-25-27(18(16)24-11-23-17)10-12-2-1-3-14(28)8-12;19-18(20,21)28-14-5-3-13(4-6-14)26-16-15-9-25-27(17(15)24-11-23-16)10-12-2-1-7-22-8-12/h1-9,11,28H,10H2,(H,23,24,26);1-9,11H,10H2,(H,23,24,26)
InChIKeyBCDLVFRLFVOUCK-UHFFFAOYSA-N
XLogP8.13
TPSA162.84 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.69
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol with MolForge

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Related Compounds

1-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866545
1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 656061
1-tert-butyl-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 42633305
1-benzyl-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 42633306
1-ethyl-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49781881
1-cyclohexyl-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49782104
1-(pyridin-3-ylmethyl)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49782106
1-((tetrahydrofuran-3-yl)methyl)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49782108
1-(pyridin-4-ylmethyl)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49782109
2-(pyridin-3-ylmethyl)-N-(4-(trifluoromethoxy)phenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49782338
1-[2-[4-(5-Hydroxypyrazolo[1,5-a]pyrimidin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
CID 138805956
N-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine
CID 11588927

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol?
The IUPAC name of 1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol (CID 157303247) is 1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol is FC(F)(F)Oc1ccc(Nc2ncnc3c2cnn3Cc2cccnc2)cc1.Oc1cccc(Cn2ncc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)c1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol?
The InChIKey is BCDLVFRLFVOUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2.C18H13F3N6O/c20-19(21,22)29-15-6-4-13(5-7-15)26-17-16-9-25-27(18(16)24-11-23-17)10-12-2-1-3-14(28)8-12;19-18(20,21)28-14-5-3-13(4-6-14)26-16-15-9-25-27(17(15)24-11-23-16)10-12-2-1-7-22-8-12/h1-9,11,28H,10H2,(H,23,24,26);1-9,11H,10H2,(H,23,24,26).
What are the key properties of 1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol?
1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol has a molecular weight of 787.69 g/mol, XLogP of 8.13, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol is sourced from PubChem (CID 157303247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).