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

C19H21F4N5O2 — CID 129253622

IUPAC5-fluoro-2-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(OC3CCN(C4COC4)CC3)c(C(F)(F)F)c2)ncc1F
InChIInChI=1S/C19H21F4N5O2/c20-15-8-25-18(27-17(15)24)26-11-1-2-16(14(7-11)19(21,22)23)30-13-3-5-28(6-4-13)12-9-29-10-12/h1-2,7-8,12-13H,3-6,9-10H2,(H3,24,25,26,27)
InChIKeyPVLDFFZDNNEUSY-UHFFFAOYSA-N
MW427.40 g/mol
LogP3.20
Rot. Bonds5

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

5-fluoro-2-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 129253622) has the molecular formula C19H21F4N5O2 and a molecular weight of 427.40 g/mol. Its IUPAC name is 5-fluoro-2-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID129253622
Molecular FormulaC19H21F4N5O2
Molecular Weight427.40 g/mol
Exact Mass427.16
IUPAC Name5-fluoro-2-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(OC3CCN(C4COC4)CC3)c(C(F)(F)F)c2)ncc1F
InChIInChI=1S/C19H21F4N5O2/c20-15-8-25-18(27-17(15)24)26-11-1-2-16(14(7-11)19(21,22)23)30-13-3-5-28(6-4-13)12-9-29-10-12/h1-2,7-8,12-13H,3-6,9-10H2,(H3,24,25,26,27)
InChIKeyPVLDFFZDNNEUSY-UHFFFAOYSA-N
XLogP3.20
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 129253622) is 5-fluoro-2-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Nc1nc(Nc2ccc(OC3CCN(C4COC4)CC3)c(C(F)(F)F)c2)ncc1F.
What is the InChIKey of 5-fluoro-2-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is PVLDFFZDNNEUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5O2/c20-15-8-25-18(27-17(15)24)26-11-1-2-16(14(7-11)19(21,22)23)30-13-3-5-28(6-4-13)12-9-29-10-12/h1-2,7-8,12-13H,3-6,9-10H2,(H3,24,25,26,27).
What are the key properties of 5-fluoro-2-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-fluoro-2-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 427.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 129253622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).