1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylic acid;1-cyclopropyl-3-[(4-prop-1-en-2-yloxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;ethyl 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylate;1-(3-fluorocyclobutyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine

C82H79F9N30O10 — CID 163732085

About 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylic acid;1-cyclopropyl-3-[(4-prop-1-en-2-yloxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;ethyl 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylate;1-(3-fluorocyclobutyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylic acid;1-cyclopropyl-3-[(4-prop-1-en-2-yloxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;ethyl 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylate;1-(3-fluorocyclobutyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 163732085) has the molecular formula C82H79F9N30O10 and a molecular weight of 1815.72 g/mol. Its IUPAC name is 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylic acid;1-cyclopropyl-3-[(4-prop-1-en-2-yloxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;ethyl 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylate;1-(3-fluorocyclobutyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylic acid;1-cyclopropyl-3-[(4-prop-1-en-2-yloxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;ethyl 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylate;1-(3-fluorocyclobutyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 163732085
• Molecular Formula: C82H79F9N30O10
• Molecular Weight: 1815.72 g/mol
• Exact Mass: 1814.65
• IUPAC Name: 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylic acid;1-cyclopropyl-3-[(4-prop-1-en-2-yloxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;ethyl 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylate;1-(3-fluorocyclobutyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: C=C(C)Oc1ccnc(Oc2nn(C3CC3)c3ncnc(N)c23)c1.CCOC(=O)C1(n2nc(Oc3cc(C(F)(F)F)ccn3)c3c(N)ncnc32)CCC1.Cc1ccnc(Oc2nn(C3CC(F)C3)c3ncnc(N)c23)c1.Cc1ccnc(Oc2nn(C3CCCCC3(F)F)c3ncnc(N)c23)c1.Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1(C(=O)O)CCC1
• InChI: InChI=1S/C18H17F3N6O3.C17H18F2N6O.C16H13F3N6O3.C16H16N6O2.C15H15FN6O/c1-2-29-16(28)17(5-3-6-17)27-14-12(13(22)24-9-25-14)15(26-27)30-11-8-10(4-7-23-11)18(19,20)21;1-10-5-7-21-12(8-10)26-16-13-14(20)22-9-23-15(13)25(24-16)11-4-2-3-6-17(11,18)19;17-16(18,19)8-2-5-21-9(6-8)28-13-10-11(20)22-7-23-12(10)25(24-13)15(14(26)27)3-1-4-15;1-9(2)23-11-5-6-18-12(7-11)24-16-13-14(17)19-8-20-15(13)22(21-16)10-3-4-10;1-8-2-3-18-11(4-8)23-15-12-13(17)19-7-20-14(12)22(21-15)10-5-9(16)6-10/h4,7-9H,2-3,5-6H2,1H3,(H2,22,24,25);5,7-9,11H,2-4,6H2,1H3,(H2,20,22,23);2,5-7H,1,3-4H2,(H,26,27)(H2,20,22,23);5-8,10H,1,3-4H2,2H3,(H2,17,19,20);2-4,7,9-10H,5-6H2,1H3,(H2,17,19,20)
• InChIKey: LALANWWMGMCWIG-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 531.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 20
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1815.72
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylic acid;1-cyclopropyl-3-[(4-prop-1-en-2-yloxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;ethyl 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylate;1-(3-fluorocyclobutyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylic acid;1-cyclopropyl-3-[(4-prop-1-en-2-yloxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;ethyl 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylate;1-(3-fluorocyclobutyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine (CID 163732085) is 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylic acid;1-cyclopropyl-3-[(4-prop-1-en-2-yloxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;ethyl 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylate;1-(3-fluorocyclobutyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylic acid;1-cyclopropyl-3-[(4-prop-1-en-2-yloxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;ethyl 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylate;1-(3-fluorocyclobutyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylic acid;1-cyclopropyl-3-[(4-prop-1-en-2-yloxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;ethyl 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylate;1-(3-fluorocyclobutyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine is C=C(C)Oc1ccnc(Oc2nn(C3CC3)c3ncnc(N)c23)c1.CCOC(=O)C1(n2nc(Oc3cc(C(F)(F)F)ccn3)c3c(N)ncnc32)CCC1.Cc1ccnc(Oc2nn(C3CC(F)C3)c3ncnc(N)c23)c1.Cc1ccnc(Oc2nn(C3CCCCC3(F)F)c3ncnc(N)c23)c1.Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1(C(=O)O)CCC1.

What is the InChIKey of 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylic acid;1-cyclopropyl-3-[(4-prop-1-en-2-yloxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;ethyl 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylate;1-(3-fluorocyclobutyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is LALANWWMGMCWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O3.C17H18F2N6O.C16H13F3N6O3.C16H16N6O2.C15H15FN6O/c1-2-29-16(28)17(5-3-6-17)27-14-12(13(22)24-9-25-14)15(26-27)30-11-8-10(4-7-23-11)18(19,20)21;1-10-5-7-21-12(8-10)26-16-13-14(20)22-9-23-15(13)25(24-16)11-4-2-3-6-17(11,18)19;17-16(18,19)8-2-5-21-9(6-8)28-13-10-11(20)22-7-23-12(10)25(24-13)15(14(26)27)3-1-4-15;1-9(2)23-11-5-6-18-12(7-11)24-16-13-14(17)19-8-20-15(13)22(21-16)10-3-4-10;1-8-2-3-18-11(4-8)23-15-12-13(17)19-7-20-14(12)22(21-15)10-5-9(16)6-10/h4,7-9H,2-3,5-6H2,1H3,(H2,22,24,25);5,7-9,11H,2-4,6H2,1H3,(H2,20,22,23);2,5-7H,1,3-4H2,(H,26,27)(H2,20,22,23);5-8,10H,1,3-4H2,2H3,(H2,17,19,20);2-4,7,9-10H,5-6H2,1H3,(H2,17,19,20).

What are the key properties of 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylic acid;1-cyclopropyl-3-[(4-prop-1-en-2-yloxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;ethyl 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylate;1-(3-fluorocyclobutyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine?

1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylic acid;1-cyclopropyl-3-[(4-prop-1-en-2-yloxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;ethyl 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylate;1-(3-fluorocyclobutyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1815.72 g/mol, XLogP of 14.71, 20 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylic acid;1-cyclopropyl-3-[(4-prop-1-en-2-yloxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;ethyl 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylate;1-(3-fluorocyclobutyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 163732085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).