5-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine

C22H24F3N5O2 — CID 67301738

IUPAC5-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(OCC3CCN(Cc4cccc(OC(F)(F)F)c4)CC3)cccc2n1
InChIInChI=1S/C22H24F3N5O2/c23-22(24,25)32-16-4-1-3-15(11-16)12-30-9-7-14(8-10-30)13-31-18-6-2-5-17-19(18)20(26)29-21(27)28-17/h1-6,11,14H,7-10,12-13H2,(H4,26,27,28,29)
InChIKeyUKSSAFYZVNWWAA-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.98
Rot. Bonds6

About 5-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine

5-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine (PubChem CID 67301738) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 5-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
PubChem CID67301738
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name5-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(OCC3CCN(Cc4cccc(OC(F)(F)F)c4)CC3)cccc2n1
InChIInChI=1S/C22H24F3N5O2/c23-22(24,25)32-16-4-1-3-15(11-16)12-30-9-7-14(8-10-30)13-31-18-6-2-5-17-19(18)20(26)29-21(27)28-17/h1-6,11,14H,7-10,12-13H2,(H4,26,27,28,29)
InChIKeyUKSSAFYZVNWWAA-UHFFFAOYSA-N
XLogP3.98
TPSA99.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The IUPAC name of 5-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine (CID 67301738) is 5-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine.
What is the SMILES notation for 5-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The canonical SMILES for 5-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine is Nc1nc(N)c2c(OCC3CCN(Cc4cccc(OC(F)(F)F)c4)CC3)cccc2n1.
What is the InChIKey of 5-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The InChIKey is UKSSAFYZVNWWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c23-22(24,25)32-16-4-1-3-15(11-16)12-30-9-7-14(8-10-30)13-31-18-6-2-5-17-19(18)20(26)29-21(27)28-17/h1-6,11,14H,7-10,12-13H2,(H4,26,27,28,29).
What are the key properties of 5-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine?
5-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine has a molecular weight of 447.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine is sourced from PubChem (CID 67301738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).