2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C27H24F6N6O — CID 44587857

IUPAC2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESC[C@@H]1CN(Cc2nc(Nc3ccc(C(F)(F)F)cn3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C[C@H](C)O1
InChIInChI=1S/C27H24F6N6O/c1-15-12-39(13-16(2)40-15)14-23-36-21-10-17(24-20(27(31,32)33)4-3-9-34-24)5-7-19(21)25(38-23)37-22-8-6-18(11-35-22)26(28,29)30/h3-11,15-16H,12-14H2,1-2H3,(H,35,36,37,38)/t15-,16+
InChIKeyMSKQELXBLADADB-IYBDPMFKSA-N
MW562.52 g/mol
LogP6.48
Rot. Bonds5

About 2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 44587857) has the molecular formula C27H24F6N6O and a molecular weight of 562.52 g/mol. Its IUPAC name is 2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID44587857
Molecular FormulaC27H24F6N6O
Molecular Weight562.52 g/mol
Exact Mass562.19
IUPAC Name2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESC[C@@H]1CN(Cc2nc(Nc3ccc(C(F)(F)F)cn3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C[C@H](C)O1
InChIInChI=1S/C27H24F6N6O/c1-15-12-39(13-16(2)40-15)14-23-36-21-10-17(24-20(27(31,32)33)4-3-9-34-24)5-7-19(21)25(38-23)37-22-8-6-18(11-35-22)26(28,29)30/h3-11,15-16H,12-14H2,1-2H3,(H,35,36,37,38)/t15-,16+
InChIKeyMSKQELXBLADADB-IYBDPMFKSA-N
XLogP6.48
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
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-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 44587857) is 2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is C[C@@H]1CN(Cc2nc(Nc3ccc(C(F)(F)F)cn3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C[C@H](C)O1.
What is the InChIKey of 2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is MSKQELXBLADADB-IYBDPMFKSA-N. The full InChI is InChI=1S/C27H24F6N6O/c1-15-12-39(13-16(2)40-15)14-23-36-21-10-17(24-20(27(31,32)33)4-3-9-34-24)5-7-19(21)25(38-23)37-22-8-6-18(11-35-22)26(28,29)30/h3-11,15-16H,12-14H2,1-2H3,(H,35,36,37,38)/t15-,16+.
What are the key properties of 2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 562.52 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 44587857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).