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

C31H37N7O3S — CID 53321580

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
SMILESCN(C)CCSc1nc(C2COc3ccc(C(=O)NCCN4CCOCC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C31H37N7O3S/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/h3-6,15,17-19,24H,7-14,16,20H2,1-2H3,(H,32,39)(H,33,34)
InChIKeyFJBBTKNLUZFOHY-UHFFFAOYSA-N
MW587.75 g/mol
LogP3.45
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

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 (PubChem CID 53321580) has the molecular formula C31H37N7O3S and a molecular weight of 587.75 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.

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
PubChem CID53321580
Molecular FormulaC31H37N7O3S
Molecular Weight587.75 g/mol
Exact Mass587.27
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
SMILESCN(C)CCSc1nc(C2COc3ccc(C(=O)NCCN4CCOCC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C31H37N7O3S/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/h3-6,15,17-19,24H,7-14,16,20H2,1-2H3,(H,32,39)(H,33,34)
InChIKeyFJBBTKNLUZFOHY-UHFFFAOYSA-N
XLogP3.45
TPSA108.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.75
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 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?
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 (CID 53321580) 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.
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?
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 is CN(C)CCSc1nc(C2COc3ccc(C(=O)NCCN4CCOCC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12.
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?
The InChIKey is FJBBTKNLUZFOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3S/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/h3-6,15,17-19,24H,7-14,16,20H2,1-2H3,(H,32,39)(H,33,34).
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?
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 has a molecular weight of 587.75 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 53321580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).