1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol

C21H26ClFN6O2 — CID 89423276

IUPAC1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CC(C)O)C1
InChIInChI=1S/C21H26ClFN6O2/c1-10(30)6-28-7-13(8-28)17-18(23)15(22)5-14(19(17)31-4)12(3)29-21-16(11(2)27-29)20(24)25-9-26-21/h5,9-10,12-13,30H,6-8H2,1-4H3,(H2,24,25,26)
InChIKeyQKFMWXFSQKPVRN-UHFFFAOYSA-N
MW448.93 g/mol
LogP2.91
Rot. Bonds6

About 1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol

1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol (PubChem CID 89423276) has the molecular formula C21H26ClFN6O2 and a molecular weight of 448.93 g/mol. Its IUPAC name is 1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol
PubChem CID89423276
Molecular FormulaC21H26ClFN6O2
Molecular Weight448.93 g/mol
Exact Mass448.18
IUPAC Name1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CC(C)O)C1
InChIInChI=1S/C21H26ClFN6O2/c1-10(30)6-28-7-13(8-28)17-18(23)15(22)5-14(19(17)31-4)12(3)29-21-16(11(2)27-29)20(24)25-9-26-21/h5,9-10,12-13,30H,6-8H2,1-4H3,(H2,24,25,26)
InChIKeyQKFMWXFSQKPVRN-UHFFFAOYSA-N
XLogP2.91
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol?
The IUPAC name of 1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol (CID 89423276) is 1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol?
The canonical SMILES for 1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CC(C)O)C1.
What is the InChIKey of 1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol?
The InChIKey is QKFMWXFSQKPVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN6O2/c1-10(30)6-28-7-13(8-28)17-18(23)15(22)5-14(19(17)31-4)12(3)29-21-16(11(2)27-29)20(24)25-9-26-21/h5,9-10,12-13,30H,6-8H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol?
1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol has a molecular weight of 448.93 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol is sourced from PubChem (CID 89423276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).