(2R)-3-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1,1,1-trifluoropropan-2-ol

C22H26ClF3N6O2 — CID 71509517

IUPAC(2R)-3-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C[C@@H](O)C(F)(F)F)C1
InChIInChI=1S/C22H26ClF3N6O2/c1-10-15(23)5-14(12(3)32-21-18(11(2)30-32)20(27)28-9-29-21)19(34-4)17(10)13-6-31(7-13)8-16(33)22(24,25)26/h5,9,12-13,16,33H,6-8H2,1-4H3,(H2,27,28,29)/t12?,16-/m1/s1
InChIKeyZTUGTNZSYGNOFE-PVQCJRHBSA-N
MW498.94 g/mol
LogP3.62
Rot. Bonds6

About (2R)-3-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1,1,1-trifluoropropan-2-ol

(2R)-3-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 71509517) has the molecular formula C22H26ClF3N6O2 and a molecular weight of 498.94 g/mol. Its IUPAC name is (2R)-3-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID71509517
Molecular FormulaC22H26ClF3N6O2
Molecular Weight498.94 g/mol
Exact Mass498.18
IUPAC Name(2R)-3-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C[C@@H](O)C(F)(F)F)C1
InChIInChI=1S/C22H26ClF3N6O2/c1-10-15(23)5-14(12(3)32-21-18(11(2)30-32)20(27)28-9-29-21)19(34-4)17(10)13-6-31(7-13)8-16(33)22(24,25)26/h5,9,12-13,16,33H,6-8H2,1-4H3,(H2,27,28,29)/t12?,16-/m1/s1
InChIKeyZTUGTNZSYGNOFE-PVQCJRHBSA-N
XLogP3.62
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-3-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 71509517) is (2R)-3-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1,1,1-trifluoropropan-2-ol is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C[C@@H](O)C(F)(F)F)C1.
What is the InChIKey of (2R)-3-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is ZTUGTNZSYGNOFE-PVQCJRHBSA-N. The full InChI is InChI=1S/C22H26ClF3N6O2/c1-10-15(23)5-14(12(3)32-21-18(11(2)30-32)20(27)28-9-29-21)19(34-4)17(10)13-6-31(7-13)8-16(33)22(24,25)26/h5,9,12-13,16,33H,6-8H2,1-4H3,(H2,27,28,29)/t12?,16-/m1/s1.
What are the key properties of (2R)-3-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 498.94 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 71509517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).