3-(3-fluoro-4-morpholin-4-ylphenyl)-N-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C16H17FN6O — CID 70975005

IUPAC3-(3-fluoro-4-morpholin-4-ylphenyl)-N-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1ncnc2n[nH]c(-c3ccc(N4CCOCC4)c(F)c3)c12
InChIInChI=1S/C16H17FN6O/c1-18-15-13-14(21-22-16(13)20-9-19-15)10-2-3-12(11(17)8-10)23-4-6-24-7-5-23/h2-3,8-9H,4-7H2,1H3,(H2,18,19,20,21,22)
InChIKeyAUNOTDUMNSXDHW-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.04
Rot. Bonds3

About 3-(3-fluoro-4-morpholin-4-ylphenyl)-N-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-(3-fluoro-4-morpholin-4-ylphenyl)-N-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 70975005) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-(3-fluoro-4-morpholin-4-ylphenyl)-N-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-fluoro-4-morpholin-4-ylphenyl)-N-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID70975005
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name3-(3-fluoro-4-morpholin-4-ylphenyl)-N-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1ncnc2n[nH]c(-c3ccc(N4CCOCC4)c(F)c3)c12
InChIInChI=1S/C16H17FN6O/c1-18-15-13-14(21-22-16(13)20-9-19-15)10-2-3-12(11(17)8-10)23-4-6-24-7-5-23/h2-3,8-9H,4-7H2,1H3,(H2,18,19,20,21,22)
InChIKeyAUNOTDUMNSXDHW-UHFFFAOYSA-N
XLogP2.04
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-morpholin-4-ylphenyl)-N-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-fluoro-4-morpholin-4-ylphenyl)-N-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 70975005) is 3-(3-fluoro-4-morpholin-4-ylphenyl)-N-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-fluoro-4-morpholin-4-ylphenyl)-N-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-fluoro-4-morpholin-4-ylphenyl)-N-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine is CNc1ncnc2n[nH]c(-c3ccc(N4CCOCC4)c(F)c3)c12.
What is the InChIKey of 3-(3-fluoro-4-morpholin-4-ylphenyl)-N-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is AUNOTDUMNSXDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O/c1-18-15-13-14(21-22-16(13)20-9-19-15)10-2-3-12(11(17)8-10)23-4-6-24-7-5-23/h2-3,8-9H,4-7H2,1H3,(H2,18,19,20,21,22).
What are the key properties of 3-(3-fluoro-4-morpholin-4-ylphenyl)-N-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-fluoro-4-morpholin-4-ylphenyl)-N-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 328.35 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-morpholin-4-ylphenyl)-N-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 70975005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).