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

C18H23F4N7O — CID 69080463

IUPAC2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(C3CCN(C4COC4)CC3F)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C18H23F4N7O/c1-10-14(25-17-24-5-12(18(20,21)22)16(23-2)26-17)7-29(27-10)15-3-4-28(6-13(15)19)11-8-30-9-11/h5,7,11,13,15H,3-4,6,8-9H2,1-2H3,(H2,23,24,25,26)
InChIKeyWQELVDRHGRUOCD-UHFFFAOYSA-N
MW429.42 g/mol
LogP2.77
Rot. Bonds5

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

2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69080463) has the molecular formula C18H23F4N7O and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69080463
Molecular FormulaC18H23F4N7O
Molecular Weight429.42 g/mol
Exact Mass429.19
IUPAC Name2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(C3CCN(C4COC4)CC3F)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C18H23F4N7O/c1-10-14(25-17-24-5-12(18(20,21)22)16(23-2)26-17)7-29(27-10)15-3-4-28(6-13(15)19)11-8-30-9-11/h5,7,11,13,15H,3-4,6,8-9H2,1-2H3,(H2,23,24,25,26)
InChIKeyWQELVDRHGRUOCD-UHFFFAOYSA-N
XLogP2.77
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69080463) is 2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cn(C3CCN(C4COC4)CC3F)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is WQELVDRHGRUOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F4N7O/c1-10-14(25-17-24-5-12(18(20,21)22)16(23-2)26-17)7-29(27-10)15-3-4-28(6-13(15)19)11-8-30-9-11/h5,7,11,13,15H,3-4,6,8-9H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 429.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69080463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).