3-[3-[5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]pyrazol-1-amine

C20H18FN9O — CID 90654185

IUPAC3-[3-[5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]pyrazol-1-amine
SMILESCOc1ccc(-c2c(-c3nn(C)c4ncnc(-c5ccn(N)n5)c34)cnn2C)cc1F
InChIInChI=1S/C20H18FN9O/c1-28-19(11-4-5-15(31-3)13(21)8-11)12(9-25-28)17-16-18(14-6-7-30(22)26-14)23-10-24-20(16)29(2)27-17/h4-10H,22H2,1-3H3
InChIKeyFJSIXZSCBKBVQQ-UHFFFAOYSA-N
MW419.42 g/mol
LogP2.16
Rot. Bonds4

About 3-[3-[5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]pyrazol-1-amine

3-[3-[5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]pyrazol-1-amine (PubChem CID 90654185) has the molecular formula C20H18FN9O and a molecular weight of 419.42 g/mol. Its IUPAC name is 3-[3-[5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]pyrazol-1-amine.

Molecular Properties

Compound Name3-[3-[5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]pyrazol-1-amine
PubChem CID90654185
Molecular FormulaC20H18FN9O
Molecular Weight419.42 g/mol
Exact Mass419.16
IUPAC Name3-[3-[5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]pyrazol-1-amine
SMILESCOc1ccc(-c2c(-c3nn(C)c4ncnc(-c5ccn(N)n5)c34)cnn2C)cc1F
InChIInChI=1S/C20H18FN9O/c1-28-19(11-4-5-15(31-3)13(21)8-11)12(9-25-28)17-16-18(14-6-7-30(22)26-14)23-10-24-20(16)29(2)27-17/h4-10H,22H2,1-3H3
InChIKeyFJSIXZSCBKBVQQ-UHFFFAOYSA-N
XLogP2.16
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]pyrazol-1-amine?
The IUPAC name of 3-[3-[5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]pyrazol-1-amine (CID 90654185) is 3-[3-[5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]pyrazol-1-amine.
What is the SMILES notation for 3-[3-[5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]pyrazol-1-amine?
The canonical SMILES for 3-[3-[5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]pyrazol-1-amine is COc1ccc(-c2c(-c3nn(C)c4ncnc(-c5ccn(N)n5)c34)cnn2C)cc1F.
What is the InChIKey of 3-[3-[5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]pyrazol-1-amine?
The InChIKey is FJSIXZSCBKBVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN9O/c1-28-19(11-4-5-15(31-3)13(21)8-11)12(9-25-28)17-16-18(14-6-7-30(22)26-14)23-10-24-20(16)29(2)27-17/h4-10H,22H2,1-3H3.
What are the key properties of 3-[3-[5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]pyrazol-1-amine?
3-[3-[5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]pyrazol-1-amine has a molecular weight of 419.42 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]pyrazol-1-amine is sourced from PubChem (CID 90654185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).