3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)

C37H40F9N7O9S — CID 117076857

IUPAC3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCSc1nc(C2COc3ccc(C(=O)NCCN4CCOCC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H37N7O3S.3C2HF3O2/c1-37(2)11-14-42-31-26-17-21(25-18-33-34-19-25)3-5-27(26)35-29(36-31)24-16-23-15-22(4-6-28(23)41-20-24)30(39)32-7-8-38-9-12-40-13-10-38;3*3-2(4,5)1(6)7/h3-6,15,17-19,24H,7-14,16,20H2,1-2H3,(H,32,39)(H,33,34);3*(H,6,7)
InChIKeyXDBSWUZCRGWQLO-UHFFFAOYSA-N
MW929.82 g/mol
LogP5.35
Rot. Bonds10

About 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)

3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 117076857) has the molecular formula C37H40F9N7O9S and a molecular weight of 929.82 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID117076857
Molecular FormulaC37H40F9N7O9S
Molecular Weight929.82 g/mol
Exact Mass929.25
IUPAC Name3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCSc1nc(C2COc3ccc(C(=O)NCCN4CCOCC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H37N7O3S.3C2HF3O2/c1-37(2)11-14-42-31-26-17-21(25-18-33-34-19-25)3-5-27(26)35-29(36-31)24-16-23-15-22(4-6-28(23)41-20-24)30(39)32-7-8-38-9-12-40-13-10-38;3*3-2(4,5)1(6)7/h3-6,15,17-19,24H,7-14,16,20H2,1-2H3,(H,32,39)(H,33,34);3*(H,6,7)
InChIKeyXDBSWUZCRGWQLO-UHFFFAOYSA-N
XLogP5.35
TPSA220.40 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.82
LogP ≤ 55.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 117076857) is 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid) is CN(C)CCSc1nc(C2COc3ccc(C(=O)NCCN4CCOCC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is XDBSWUZCRGWQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3S.3C2HF3O2/c1-37(2)11-14-42-31-26-17-21(25-18-33-34-19-25)3-5-27(26)35-29(36-31)24-16-23-15-22(4-6-28(23)41-20-24)30(39)32-7-8-38-9-12-40-13-10-38;3*3-2(4,5)1(6)7/h3-6,15,17-19,24H,7-14,16,20H2,1-2H3,(H,32,39)(H,33,34);3*(H,6,7).
What are the key properties of 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)?
3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 929.82 g/mol, XLogP of 5.35, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).