1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol

C21H20F2N6O2 — CID 90446271

IUPAC1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C21H20F2N6O2/c1-21(2,30)12-25-19-15(23)10-24-20(26-19)17-9-18(16-7-8-31-28-16)29(27-17)11-13-5-3-4-6-14(13)22/h3-10,30H,11-12H2,1-2H3,(H,24,25,26)
InChIKeyQTCMBFPEQWBXKR-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.50
Rot. Bonds7

About 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol

1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol (PubChem CID 90446271) has the molecular formula C21H20F2N6O2 and a molecular weight of 426.43 g/mol. Its IUPAC name is 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol
PubChem CID90446271
Molecular FormulaC21H20F2N6O2
Molecular Weight426.43 g/mol
Exact Mass426.16
IUPAC Name1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C21H20F2N6O2/c1-21(2,30)12-25-19-15(23)10-24-20(26-19)17-9-18(16-7-8-31-28-16)29(27-17)11-13-5-3-4-6-14(13)22/h3-10,30H,11-12H2,1-2H3,(H,24,25,26)
InChIKeyQTCMBFPEQWBXKR-UHFFFAOYSA-N
XLogP3.50
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol (CID 90446271) is 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol is CC(C)(O)CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol?
The InChIKey is QTCMBFPEQWBXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O2/c1-21(2,30)12-25-19-15(23)10-24-20(26-19)17-9-18(16-7-8-31-28-16)29(27-17)11-13-5-3-4-6-14(13)22/h3-10,30H,11-12H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol?
1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol has a molecular weight of 426.43 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 90446271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).