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

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

3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 46207422) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 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.

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
PubChem CID	46207422
Molecular Formula	C28H32N6O3S
Molecular Weight	532.67 g/mol
Exact Mass	532.23
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
SMILES	COCCNC(=O)c1ccc2c(c1)CC(c1nc(SCCN(C)C)c3cc(-c4cn[nH]c4)ccc3n1)CO2
InChI	InChI=1S/C28H32N6O3S/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/h4-7,12,14-16,21H,8-11,13,17H2,1-3H3,(H,29,35)(H,30,31)
InChIKey	UHWQFBMVMNFZNL-UHFFFAOYSA-N
XLogP	3.77
TPSA	105.26 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

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?

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 (CID 46207422) is 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide.

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?

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 is COCCNC(=O)c1ccc2c(c1)CC(c1nc(SCCN(C)C)c3cc(-c4cn[nH]c4)ccc3n1)CO2.

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?

The InChIKey is UHWQFBMVMNFZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S/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/h4-7,12,14-16,21H,8-11,13,17H2,1-3H3,(H,29,35)(H,30,31).

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?

3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 532.67 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 46207422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).