2-[[ethyl(propyl)amino]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C30H33F3N6O3S — CID 23537084

IUPAC2-[[ethyl(propyl)amino]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCCN(CC)Cc1nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C30H33F3N6O3S/c1-3-14-38(4-2)20-27-36-26-19-21(28-25(30(31,32)33)6-5-13-34-28)7-12-24(26)29(37-27)35-22-8-10-23(11-9-22)43(40,41)39-15-17-42-18-16-39/h5-13,19H,3-4,14-18,20H2,1-2H3,(H,35,36,37)
InChIKeyLIUOGADSOBOCEK-UHFFFAOYSA-N
MW614.69 g/mol
LogP5.71
Rot. Bonds10

About 2-[[ethyl(propyl)amino]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-[[ethyl(propyl)amino]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 23537084) has the molecular formula C30H33F3N6O3S and a molecular weight of 614.69 g/mol. Its IUPAC name is 2-[[ethyl(propyl)amino]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[[ethyl(propyl)amino]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID23537084
Molecular FormulaC30H33F3N6O3S
Molecular Weight614.69 g/mol
Exact Mass614.23
IUPAC Name2-[[ethyl(propyl)amino]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCCN(CC)Cc1nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C30H33F3N6O3S/c1-3-14-38(4-2)20-27-36-26-19-21(28-25(30(31,32)33)6-5-13-34-28)7-12-24(26)29(37-27)35-22-8-10-23(11-9-22)43(40,41)39-15-17-42-18-16-39/h5-13,19H,3-4,14-18,20H2,1-2H3,(H,35,36,37)
InChIKeyLIUOGADSOBOCEK-UHFFFAOYSA-N
XLogP5.71
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(propyl)amino]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[[ethyl(propyl)amino]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 23537084) is 2-[[ethyl(propyl)amino]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[[ethyl(propyl)amino]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[[ethyl(propyl)amino]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CCCN(CC)Cc1nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-[[ethyl(propyl)amino]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is LIUOGADSOBOCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O3S/c1-3-14-38(4-2)20-27-36-26-19-21(28-25(30(31,32)33)6-5-13-34-28)7-12-24(26)29(37-27)35-22-8-10-23(11-9-22)43(40,41)39-15-17-42-18-16-39/h5-13,19H,3-4,14-18,20H2,1-2H3,(H,35,36,37).
What are the key properties of 2-[[ethyl(propyl)amino]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-[[ethyl(propyl)amino]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 614.69 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(propyl)amino]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 23537084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).