3-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;1-(3-phenylmethoxycyclobutyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;trichloroborane

C37H32BCl3F6N12O4 — CID 160563749

IUPAC3-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;1-(3-phenylmethoxycyclobutyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;trichloroborane
SMILESClB(Cl)Cl.Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CC(O)C1.Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CC(OCc2ccccc2)C1
InChIInChI=1S/C22H19F3N6O2.C15H13F3N6O2.BCl3/c23-22(24,25)14-6-7-27-17(8-14)33-21-18-19(26)28-12-29-20(18)31(30-21)15-9-16(10-15)32-11-13-4-2-1-3-5-13;16-15(17,18)7-1-2-20-10(3-7)26-14-11-12(19)21-6-22-13(11)24(23-14)8-4-9(25)5-8;2-1(3)4/h1-8,12,15-16H,9-11H2,(H2,26,28,29);1-3,6,8-9,25H,4-5H2,(H2,19,21,22);
InChIKeyQZQOSWIUDGMQNU-UHFFFAOYSA-N
MW939.90 g/mol
LogP8.53
Rot. Bonds9

About 3-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;1-(3-phenylmethoxycyclobutyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;trichloroborane

3-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;1-(3-phenylmethoxycyclobutyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;trichloroborane (PubChem CID 160563749) has the molecular formula C37H32BCl3F6N12O4 and a molecular weight of 939.90 g/mol. Its IUPAC name is 3-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;1-(3-phenylmethoxycyclobutyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;trichloroborane.

Molecular Properties

Compound Name3-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;1-(3-phenylmethoxycyclobutyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;trichloroborane
PubChem CID160563749
Molecular FormulaC37H32BCl3F6N12O4
Molecular Weight939.90 g/mol
Exact Mass938.17
IUPAC Name3-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;1-(3-phenylmethoxycyclobutyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;trichloroborane
SMILESClB(Cl)Cl.Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CC(O)C1.Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CC(OCc2ccccc2)C1
InChIInChI=1S/C22H19F3N6O2.C15H13F3N6O2.BCl3/c23-22(24,25)14-6-7-27-17(8-14)33-21-18-19(26)28-12-29-20(18)31(30-21)15-9-16(10-15)32-11-13-4-2-1-3-5-13;16-15(17,18)7-1-2-20-10(3-7)26-14-11-12(19)21-6-22-13(11)24(23-14)8-4-9(25)5-8;2-1(3)4/h1-8,12,15-16H,9-11H2,(H2,26,28,29);1-3,6,8-9,25H,4-5H2,(H2,19,21,22);
InChIKeyQZQOSWIUDGMQNU-UHFFFAOYSA-N
XLogP8.53
TPSA212.94 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.90
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;1-(3-phenylmethoxycyclobutyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;trichloroborane with MolForge

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Related Compounds

CID 137500785
CID 137500785
CID 151554958
CID 151554958
CID 156011770
CID 156011770
CID 156019678
CID 156019678
CID 156011019
CID 156011019
CID 156011121
CID 156011121
CID 156013831
CID 156013831
CID 156014404
CID 156014404
CID 156015284
CID 156015284
CID 156016027
CID 156016027
CID 156017064
CID 156017064
CID 69675506
CID 69675506

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;1-(3-phenylmethoxycyclobutyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;trichloroborane?
The IUPAC name of 3-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;1-(3-phenylmethoxycyclobutyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;trichloroborane (CID 160563749) is 3-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;1-(3-phenylmethoxycyclobutyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;trichloroborane.
What is the SMILES notation for 3-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;1-(3-phenylmethoxycyclobutyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;trichloroborane?
The canonical SMILES for 3-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;1-(3-phenylmethoxycyclobutyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;trichloroborane is ClB(Cl)Cl.Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CC(O)C1.Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CC(OCc2ccccc2)C1.
What is the InChIKey of 3-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;1-(3-phenylmethoxycyclobutyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;trichloroborane?
The InChIKey is QZQOSWIUDGMQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2.C15H13F3N6O2.BCl3/c23-22(24,25)14-6-7-27-17(8-14)33-21-18-19(26)28-12-29-20(18)31(30-21)15-9-16(10-15)32-11-13-4-2-1-3-5-13;16-15(17,18)7-1-2-20-10(3-7)26-14-11-12(19)21-6-22-13(11)24(23-14)8-4-9(25)5-8;2-1(3)4/h1-8,12,15-16H,9-11H2,(H2,26,28,29);1-3,6,8-9,25H,4-5H2,(H2,19,21,22);.
What are the key properties of 3-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;1-(3-phenylmethoxycyclobutyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;trichloroborane?
3-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;1-(3-phenylmethoxycyclobutyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;trichloroborane has a molecular weight of 939.90 g/mol, XLogP of 8.53, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;1-(3-phenylmethoxycyclobutyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine;trichloroborane is sourced from PubChem (CID 160563749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).