1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

C19H22ClFN6O — CID 89425144

IUPAC1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(C)C1
InChIInChI=1S/C19H22ClFN6O/c1-9-14-18(22)23-8-24-19(14)27(25-9)10(2)12-5-13(20)16(21)15(17(12)28-4)11-6-26(3)7-11/h5,8,10-11H,6-7H2,1-4H3,(H2,22,23,24)
InChIKeyPDQMYHCHQNTSHA-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.16
Rot. Bonds4

About 1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 89425144) has the molecular formula C19H22ClFN6O and a molecular weight of 404.88 g/mol. Its IUPAC name is 1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID89425144
Molecular FormulaC19H22ClFN6O
Molecular Weight404.88 g/mol
Exact Mass404.15
IUPAC Name1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(C)C1
InChIInChI=1S/C19H22ClFN6O/c1-9-14-18(22)23-8-24-19(14)27(25-9)10(2)12-5-13(20)16(21)15(17(12)28-4)11-6-26(3)7-11/h5,8,10-11H,6-7H2,1-4H3,(H2,22,23,24)
InChIKeyPDQMYHCHQNTSHA-UHFFFAOYSA-N
XLogP3.16
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.16
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-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 89425144) is 1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(C)C1.
What is the InChIKey of 1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PDQMYHCHQNTSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN6O/c1-9-14-18(22)23-8-24-19(14)27(25-9)10(2)12-5-13(20)16(21)15(17(12)28-4)11-6-26(3)7-11/h5,8,10-11H,6-7H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 404.88 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 89425144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).