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

C29H28F6N6O — CID 22030086

IUPAC2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESCC1CN(CCCc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC(C)O1
InChIInChI=1S/C29H28F6N6O/c1-17-15-41(16-18(2)42-17)12-4-6-25-39-23-13-19(26-22(28(30,31)32)5-3-11-36-26)7-9-21(23)27(40-25)38-20-8-10-24(37-14-20)29(33,34)35/h3,5,7-11,13-14,17-18H,4,6,12,15-16H2,1-2H3,(H,38,39,40)
InChIKeyYHHPKDNDBXYMMP-UHFFFAOYSA-N
MW590.57 g/mol
LogP6.91
Rot. Bonds7

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

2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (PubChem CID 22030086) has the molecular formula C29H28F6N6O and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
PubChem CID22030086
Molecular FormulaC29H28F6N6O
Molecular Weight590.57 g/mol
Exact Mass590.22
IUPAC Name2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESCC1CN(CCCc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC(C)O1
InChIInChI=1S/C29H28F6N6O/c1-17-15-41(16-18(2)42-17)12-4-6-25-39-23-13-19(26-22(28(30,31)32)5-3-11-36-26)7-9-21(23)27(40-25)38-20-8-10-24(37-14-20)29(33,34)35/h3,5,7-11,13-14,17-18H,4,6,12,15-16H2,1-2H3,(H,38,39,40)
InChIKeyYHHPKDNDBXYMMP-UHFFFAOYSA-N
XLogP6.91
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (CID 22030086) is 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is CC1CN(CCCc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC(C)O1.
What is the InChIKey of 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The InChIKey is YHHPKDNDBXYMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N6O/c1-17-15-41(16-18(2)42-17)12-4-6-25-39-23-13-19(26-22(28(30,31)32)5-3-11-36-26)7-9-21(23)27(40-25)38-20-8-10-24(37-14-20)29(33,34)35/h3,5,7-11,13-14,17-18H,4,6,12,15-16H2,1-2H3,(H,38,39,40).
What are the key properties of 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine has a molecular weight of 590.57 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).