1-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]-2-methylpropan-2-ol

C23H28ClF3N6O2 — CID 71510101

IUPAC1-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]-2-methylpropan-2-ol
SMILESCCOc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CC(C)(C)O)C1
InChIInChI=1S/C23H28ClF3N6O2/c1-5-35-19-13(6-14(24)17(25)15(19)12-7-32(8-12)9-23(3,4)34)11(2)33-22-16(18(31-33)20(26)27)21(28)29-10-30-22/h6,10-12,20,34H,5,7-9H2,1-4H3,(H2,28,29,30)
InChIKeyVNFYPKVEZOGQKI-UHFFFAOYSA-N
MW512.96 g/mol
LogP4.32
Rot. Bonds8

About 1-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]-2-methylpropan-2-ol

1-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]-2-methylpropan-2-ol (PubChem CID 71510101) has the molecular formula C23H28ClF3N6O2 and a molecular weight of 512.96 g/mol. Its IUPAC name is 1-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]-2-methylpropan-2-ol
PubChem CID71510101
Molecular FormulaC23H28ClF3N6O2
Molecular Weight512.96 g/mol
Exact Mass512.19
IUPAC Name1-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]-2-methylpropan-2-ol
SMILESCCOc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CC(C)(C)O)C1
InChIInChI=1S/C23H28ClF3N6O2/c1-5-35-19-13(6-14(24)17(25)15(19)12-7-32(8-12)9-23(3,4)34)11(2)33-22-16(18(31-33)20(26)27)21(28)29-10-30-22/h6,10-12,20,34H,5,7-9H2,1-4H3,(H2,28,29,30)
InChIKeyVNFYPKVEZOGQKI-UHFFFAOYSA-N
XLogP4.32
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.96
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]-2-methylpropan-2-ol (CID 71510101) is 1-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]-2-methylpropan-2-ol is CCOc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CC(C)(C)O)C1.
What is the InChIKey of 1-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]-2-methylpropan-2-ol?
The InChIKey is VNFYPKVEZOGQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N6O2/c1-5-35-19-13(6-14(24)17(25)15(19)12-7-32(8-12)9-23(3,4)34)11(2)33-22-16(18(31-33)20(26)27)21(28)29-10-30-22/h6,10-12,20,34H,5,7-9H2,1-4H3,(H2,28,29,30).
What are the key properties of 1-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]-2-methylpropan-2-ol?
1-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]-2-methylpropan-2-ol has a molecular weight of 512.96 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 71510101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).