4-N-ethyl-2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C19H25F4N7O — CID 69082961

IUPAC4-N-ethyl-2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cn(C3CCN(C4COC4)CC3F)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C19H25F4N7O/c1-3-24-17-13(19(21,22)23)6-25-18(27-17)26-15-8-30(28-11(15)2)16-4-5-29(7-14(16)20)12-9-31-10-12/h6,8,12,14,16H,3-5,7,9-10H2,1-2H3,(H2,24,25,26,27)
InChIKeyWZVSBUMZSPUAQD-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.16
Rot. Bonds6

About 4-N-ethyl-2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-ethyl-2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69082961) has the molecular formula C19H25F4N7O and a molecular weight of 443.45 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69082961
Molecular FormulaC19H25F4N7O
Molecular Weight443.45 g/mol
Exact Mass443.21
IUPAC Name4-N-ethyl-2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cn(C3CCN(C4COC4)CC3F)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C19H25F4N7O/c1-3-24-17-13(19(21,22)23)6-25-18(27-17)26-15-8-30(28-11(15)2)16-4-5-29(7-14(16)20)12-9-31-10-12/h6,8,12,14,16H,3-5,7,9-10H2,1-2H3,(H2,24,25,26,27)
InChIKeyWZVSBUMZSPUAQD-UHFFFAOYSA-N
XLogP3.16
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69082961) is 4-N-ethyl-2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCNc1nc(Nc2cn(C3CCN(C4COC4)CC3F)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-ethyl-2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is WZVSBUMZSPUAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F4N7O/c1-3-24-17-13(19(21,22)23)6-25-18(27-17)26-15-8-30(28-11(15)2)16-4-5-29(7-14(16)20)12-9-31-10-12/h6,8,12,14,16H,3-5,7,9-10H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 4-N-ethyl-2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-ethyl-2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 443.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69082961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).