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

C32H34F6N6O7S — CID 117076856

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

3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076856) has the molecular formula C32H34F6N6O7S and a molecular weight of 760.71 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117076856
• Molecular Formula: C32H34F6N6O7S
• Molecular Weight: 760.71 g/mol
• Exact Mass: 760.21
• IUPAC Name: 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCNC(=O)c1ccc2c(c1)CC(c1nc(SCCN(C)C)c3cc(-c4cn[nH]c4)ccc3n1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H32N6O3S.2C2HF3O2/c1-34(2)9-11-38-28-23-14-18(22-15-30-31-16-22)4-6-24(23)32-26(33-28)21-13-20-12-19(5-7-25(20)37-17-21)27(35)29-8-10-36-3;2*3-2(4,5)1(6)7/h4-7,12,14-16,21H,8-11,13,17H2,1-3H3,(H,29,35)(H,30,31);2*(H,6,7)
• InChIKey: RZQPBCJLGVTJQE-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 179.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.71
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117076856) is 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(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-methoxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is COCCNC(=O)c1ccc2c(c1)CC(c1nc(SCCN(C)C)c3cc(-c4cn[nH]c4)ccc3n1)CO2.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-methoxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RZQPBCJLGVTJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S.2C2HF3O2/c1-34(2)9-11-38-28-23-14-18(22-15-30-31-16-22)4-6-24(23)32-26(33-28)21-13-20-12-19(5-7-25(20)37-17-21)27(35)29-8-10-36-3;2*3-2(4,5)1(6)7/h4-7,12,14-16,21H,8-11,13,17H2,1-3H3,(H,29,35)(H,30,31);2*(H,6,7).

What are the key properties of 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 760.71 g/mol, XLogP of 5.04, 10 rotatable bonds, 4 hydrogen bond donors, and 10 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-methoxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).