4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C18H24F3N7O — CID 69093113

IUPAC4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C3CCN(C4COC4)CC3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C18H24F3N7O/c1-11-15(25-17-23-7-14(18(19,20)21)16(22-2)26-17)8-24-28(11)12-3-5-27(6-4-12)13-9-29-10-13/h7-8,12-13H,3-6,9-10H2,1-2H3,(H2,22,23,25,26)
InChIKeyZIEBOMWLUGWKRY-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.82
Rot. Bonds5

About 4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69093113) has the molecular formula C18H24F3N7O and a molecular weight of 411.43 g/mol. Its IUPAC name is 4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69093113
Molecular FormulaC18H24F3N7O
Molecular Weight411.43 g/mol
Exact Mass411.20
IUPAC Name4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C3CCN(C4COC4)CC3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C18H24F3N7O/c1-11-15(25-17-23-7-14(18(19,20)21)16(22-2)26-17)8-24-28(11)12-3-5-27(6-4-12)13-9-29-10-13/h7-8,12-13H,3-6,9-10H2,1-2H3,(H2,22,23,25,26)
InChIKeyZIEBOMWLUGWKRY-UHFFFAOYSA-N
XLogP2.82
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69093113) is 4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cnn(C3CCN(C4COC4)CC3)c2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is ZIEBOMWLUGWKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N7O/c1-11-15(25-17-23-7-14(18(19,20)21)16(22-2)26-17)8-24-28(11)12-3-5-27(6-4-12)13-9-29-10-13/h7-8,12-13H,3-6,9-10H2,1-2H3,(H2,22,23,25,26).
What are the key properties of 4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 411.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69093113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).