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

C30H29F6N5O — CID 44587823

IUPAC2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESC[C@@H]1CN(CCCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C[C@H](C)O1
InChIInChI=1S/C30H29F6N5O/c1-18-16-41(17-19(2)42-18)14-4-6-26-39-25-15-20(27-24(30(34,35)36)5-3-13-37-27)7-12-23(25)28(40-26)38-22-10-8-21(9-11-22)29(31,32)33/h3,5,7-13,15,18-19H,4,6,14,16-17H2,1-2H3,(H,38,39,40)/t18-,19+
InChIKeySZVWUSQUZGMZCK-KDURUIRLSA-N
MW589.58 g/mol
LogP7.51
Rot. Bonds7

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

2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 44587823) has the molecular formula C30H29F6N5O and a molecular weight of 589.58 g/mol. Its IUPAC name is 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID44587823
Molecular FormulaC30H29F6N5O
Molecular Weight589.58 g/mol
Exact Mass589.23
IUPAC Name2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESC[C@@H]1CN(CCCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C[C@H](C)O1
InChIInChI=1S/C30H29F6N5O/c1-18-16-41(17-19(2)42-18)14-4-6-26-39-25-15-20(27-24(30(34,35)36)5-3-13-37-27)7-12-23(25)28(40-26)38-22-10-8-21(9-11-22)29(31,32)33/h3,5,7-13,15,18-19H,4,6,14,16-17H2,1-2H3,(H,38,39,40)/t18-,19+
InChIKeySZVWUSQUZGMZCK-KDURUIRLSA-N
XLogP7.51
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.58
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 44587823) is 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is C[C@@H]1CN(CCCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C[C@H](C)O1.
What is the InChIKey of 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is SZVWUSQUZGMZCK-KDURUIRLSA-N. The full InChI is InChI=1S/C30H29F6N5O/c1-18-16-41(17-19(2)42-18)14-4-6-26-39-25-15-20(27-24(30(34,35)36)5-3-13-37-27)7-12-23(25)28(40-26)38-22-10-8-21(9-11-22)29(31,32)33/h3,5,7-13,15,18-19H,4,6,14,16-17H2,1-2H3,(H,38,39,40)/t18-,19+.
What are the key properties of 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 589.58 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 44587823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).