2-[[4-(1,1-difluoroethyl)-3-fluorophenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-[(3-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C98H73F20N27O5 — CID 158082685

IUPAC2-[[4-(1,1-difluoroethyl)-3-fluorophenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-[(3-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(F)(F)c1ccc(Cn2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3n2)cc1F.CC(F)(F)c1ccnc(-n2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3n2)c1.Cc1cccc(Cn2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3n2)c1.Cc1cccc(Cn2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3n2)c1.FC(F)(F)Oc1ccc(Nc2ncnc3nn(Cc4cccnc4)cc23)cc1
InChIInChI=1S/C21H15F6N5O.2C20H16F3N5O.C19H13F5N6O.C18H13F3N6O/c1-20(23,24)16-7-2-12(8-17(16)22)9-32-10-15-18(28-11-29-19(15)31-32)30-13-3-5-14(6-4-13)33-21(25,26)27;2*1-13-3-2-4-14(9-13)10-28-11-17-18(24-12-25-19(17)27-28)26-15-5-7-16(8-6-15)29-20(21,22)23;1-18(20,21)11-6-7-25-15(8-11)30-9-14-16(26-10-27-17(14)29-30)28-12-2-4-13(5-3-12)31-19(22,23)24;19-18(20,21)28-14-5-3-13(4-6-14)25-16-15-10-27(26-17(15)24-11-23-16)9-12-2-1-7-22-8-12/h2-8,10-11H,9H2,1H3,(H,28,29,30,31);2*2-9,11-12H,10H2,1H3,(H,24,25,26,27);2-10H,1H3,(H,26,27,28,29);1-8,10-11H,9H2,(H,23,24,25,26)
InChIKeyFNDKBGRXMOHFHX-UHFFFAOYSA-N
MW2088.81 g/mol
LogP24.29
Rot. Bonds26

About 2-[[4-(1,1-difluoroethyl)-3-fluorophenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-[(3-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

2-[[4-(1,1-difluoroethyl)-3-fluorophenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-[(3-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158082685) has the molecular formula C98H73F20N27O5 and a molecular weight of 2088.81 g/mol. Its IUPAC name is 2-[[4-(1,1-difluoroethyl)-3-fluorophenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-[(3-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[4-(1,1-difluoroethyl)-3-fluorophenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-[(3-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID158082685
Molecular FormulaC98H73F20N27O5
Molecular Weight2088.81 g/mol
Exact Mass2087.60
IUPAC Name2-[[4-(1,1-difluoroethyl)-3-fluorophenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-[(3-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(F)(F)c1ccc(Cn2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3n2)cc1F.CC(F)(F)c1ccnc(-n2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3n2)c1.Cc1cccc(Cn2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3n2)c1.Cc1cccc(Cn2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3n2)c1.FC(F)(F)Oc1ccc(Nc2ncnc3nn(Cc4cccnc4)cc23)cc1
InChIInChI=1S/C21H15F6N5O.2C20H16F3N5O.C19H13F5N6O.C18H13F3N6O/c1-20(23,24)16-7-2-12(8-17(16)22)9-32-10-15-18(28-11-29-19(15)31-32)30-13-3-5-14(6-4-13)33-21(25,26)27;2*1-13-3-2-4-14(9-13)10-28-11-17-18(24-12-25-19(17)27-28)26-15-5-7-16(8-6-15)29-20(21,22)23;1-18(20,21)11-6-7-25-15(8-11)30-9-14-16(26-10-27-17(14)29-30)28-12-2-4-13(5-3-12)31-19(22,23)24;19-18(20,21)28-14-5-3-13(4-6-14)25-16-15-10-27(26-17(15)24-11-23-16)9-12-2-1-7-22-8-12/h2-8,10-11H,9H2,1H3,(H,28,29,30,31);2*2-9,11-12H,10H2,1H3,(H,24,25,26,27);2-10H,1H3,(H,26,27,28,29);1-8,10-11H,9H2,(H,23,24,25,26)
InChIKeyFNDKBGRXMOHFHX-UHFFFAOYSA-N
XLogP24.29
TPSA350.08 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002088.81
LogP ≤ 524.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Analyze 2-[[4-(1,1-difluoroethyl)-3-fluorophenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-[(3-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1-difluoroethyl)-3-fluorophenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-[(3-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[[4-(1,1-difluoroethyl)-3-fluorophenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-[(3-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 158082685) is 2-[[4-(1,1-difluoroethyl)-3-fluorophenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-[(3-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[[4-(1,1-difluoroethyl)-3-fluorophenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-[(3-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[[4-(1,1-difluoroethyl)-3-fluorophenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-[(3-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(F)(F)c1ccc(Cn2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3n2)cc1F.CC(F)(F)c1ccnc(-n2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3n2)c1.Cc1cccc(Cn2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3n2)c1.Cc1cccc(Cn2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3n2)c1.FC(F)(F)Oc1ccc(Nc2ncnc3nn(Cc4cccnc4)cc23)cc1.
What is the InChIKey of 2-[[4-(1,1-difluoroethyl)-3-fluorophenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-[(3-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FNDKBGRXMOHFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N5O.2C20H16F3N5O.C19H13F5N6O.C18H13F3N6O/c1-20(23,24)16-7-2-12(8-17(16)22)9-32-10-15-18(28-11-29-19(15)31-32)30-13-3-5-14(6-4-13)33-21(25,26)27;2*1-13-3-2-4-14(9-13)10-28-11-17-18(24-12-25-19(17)27-28)26-15-5-7-16(8-6-15)29-20(21,22)23;1-18(20,21)11-6-7-25-15(8-11)30-9-14-16(26-10-27-17(14)29-30)28-12-2-4-13(5-3-12)31-19(22,23)24;19-18(20,21)28-14-5-3-13(4-6-14)25-16-15-10-27(26-17(15)24-11-23-16)9-12-2-1-7-22-8-12/h2-8,10-11H,9H2,1H3,(H,28,29,30,31);2*2-9,11-12H,10H2,1H3,(H,24,25,26,27);2-10H,1H3,(H,26,27,28,29);1-8,10-11H,9H2,(H,23,24,25,26).
What are the key properties of 2-[[4-(1,1-difluoroethyl)-3-fluorophenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-[(3-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
2-[[4-(1,1-difluoroethyl)-3-fluorophenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-[(3-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2088.81 g/mol, XLogP of 24.29, 26 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,1-difluoroethyl)-3-fluorophenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-[4-(1,1-difluoroethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-[(3-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158082685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).