1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C22H27ClF2N6O — CID 71509658

IUPAC1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C(C)C)C1
InChIInChI=1S/C22H27ClF2N6O/c1-10(2)30-7-13(8-30)16-11(3)15(23)6-14(19(16)32-5)12(4)31-22-17(18(29-31)20(24)25)21(26)27-9-28-22/h6,9-10,12-13,20H,7-8H2,1-5H3,(H2,26,27,28)
InChIKeyBWPVHVGKTKQLSR-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.73
Rot. Bonds6

About 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 71509658) has the molecular formula C22H27ClF2N6O and a molecular weight of 464.95 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID71509658
Molecular FormulaC22H27ClF2N6O
Molecular Weight464.95 g/mol
Exact Mass464.19
IUPAC Name1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C(C)C)C1
InChIInChI=1S/C22H27ClF2N6O/c1-10(2)30-7-13(8-30)16-11(3)15(23)6-14(19(16)32-5)12(4)31-22-17(18(29-31)20(24)25)21(26)27-9-28-22/h6,9-10,12-13,20H,7-8H2,1-5H3,(H2,26,27,28)
InChIKeyBWPVHVGKTKQLSR-UHFFFAOYSA-N
XLogP4.73
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 71509658) is 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C(C)C)C1.
What is the InChIKey of 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BWPVHVGKTKQLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF2N6O/c1-10(2)30-7-13(8-30)16-11(3)15(23)6-14(19(16)32-5)12(4)31-22-17(18(29-31)20(24)25)21(26)27-9-28-22/h6,9-10,12-13,20H,7-8H2,1-5H3,(H2,26,27,28).
What are the key properties of 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 464.95 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 71509658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).