2-[(1-methylpiperidin-4-yl)oxymethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

C27H24F6N6O — CID 10415435

IUPAC2-[(1-methylpiperidin-4-yl)oxymethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESCN1CCC(OCc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C27H24F6N6O/c1-39-11-8-18(9-12-39)40-15-23-37-21-13-16(24-20(26(28,29)30)3-2-10-34-24)4-6-19(21)25(38-23)36-17-5-7-22(35-14-17)27(31,32)33/h2-7,10,13-14,18H,8-9,11-12,15H2,1H3,(H,36,37,38)
InChIKeyYDZUJYGBPLXFEP-UHFFFAOYSA-N
MW562.52 g/mol
LogP6.48
Rot. Bonds6

About 2-[(1-methylpiperidin-4-yl)oxymethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

2-[(1-methylpiperidin-4-yl)oxymethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (PubChem CID 10415435) has the molecular formula C27H24F6N6O and a molecular weight of 562.52 g/mol. Its IUPAC name is 2-[(1-methylpiperidin-4-yl)oxymethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[(1-methylpiperidin-4-yl)oxymethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
PubChem CID10415435
Molecular FormulaC27H24F6N6O
Molecular Weight562.52 g/mol
Exact Mass562.19
IUPAC Name2-[(1-methylpiperidin-4-yl)oxymethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESCN1CCC(OCc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C27H24F6N6O/c1-39-11-8-18(9-12-39)40-15-23-37-21-13-16(24-20(26(28,29)30)3-2-10-34-24)4-6-19(21)25(38-23)36-17-5-7-22(35-14-17)27(31,32)33/h2-7,10,13-14,18H,8-9,11-12,15H2,1H3,(H,36,37,38)
InChIKeyYDZUJYGBPLXFEP-UHFFFAOYSA-N
XLogP6.48
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.52
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpiperidin-4-yl)oxymethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[(1-methylpiperidin-4-yl)oxymethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (CID 10415435) is 2-[(1-methylpiperidin-4-yl)oxymethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[(1-methylpiperidin-4-yl)oxymethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[(1-methylpiperidin-4-yl)oxymethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is CN1CCC(OCc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1.
What is the InChIKey of 2-[(1-methylpiperidin-4-yl)oxymethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The InChIKey is YDZUJYGBPLXFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N6O/c1-39-11-8-18(9-12-39)40-15-23-37-21-13-16(24-20(26(28,29)30)3-2-10-34-24)4-6-19(21)25(38-23)36-17-5-7-22(35-14-17)27(31,32)33/h2-7,10,13-14,18H,8-9,11-12,15H2,1H3,(H,36,37,38).
What are the key properties of 2-[(1-methylpiperidin-4-yl)oxymethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
2-[(1-methylpiperidin-4-yl)oxymethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine has a molecular weight of 562.52 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpiperidin-4-yl)oxymethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 10415435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).