[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methanamine

C19H16FN5O — CID 134326839

IUPAC[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methanamine
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(CN)cc3)c2n1
InChIInChI=1S/C19H16FN5O/c1-26-15-4-2-3-13(20)16(15)19-22-10-14-18(23-19)17(25-24-14)12-7-5-11(9-21)6-8-12/h2-8,10H,9,21H2,1H3,(H,24,25)
InChIKeyWGZQSGJPKZIMBT-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.29
Rot. Bonds4

About [4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methanamine

[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methanamine (PubChem CID 134326839) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is [4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methanamine
PubChem CID134326839
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methanamine
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(CN)cc3)c2n1
InChIInChI=1S/C19H16FN5O/c1-26-15-4-2-3-13(20)16(15)19-22-10-14-18(23-19)17(25-24-14)12-7-5-11(9-21)6-8-12/h2-8,10H,9,21H2,1H3,(H,24,25)
InChIKeyWGZQSGJPKZIMBT-UHFFFAOYSA-N
XLogP3.29
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methanamine?
The IUPAC name of [4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methanamine (CID 134326839) is [4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methanamine.
What is the SMILES notation for [4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methanamine?
The canonical SMILES for [4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methanamine is COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(CN)cc3)c2n1.
What is the InChIKey of [4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methanamine?
The InChIKey is WGZQSGJPKZIMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O/c1-26-15-4-2-3-13(20)16(15)19-22-10-14-18(23-19)17(25-24-14)12-7-5-11(9-21)6-8-12/h2-8,10H,9,21H2,1H3,(H,24,25).
What are the key properties of [4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methanamine?
[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methanamine has a molecular weight of 349.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methanamine is sourced from PubChem (CID 134326839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).