2-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine

C25H27N5O2S — CID 53325184

IUPAC2-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine
SMILESCOc1ccc2c(c1)CC(c1nc(SCCN(C)C)c3cc(-c4cn[nH]c4)ccc3n1)CO2
InChIInChI=1S/C25H27N5O2S/c1-30(2)8-9-33-25-21-12-16(19-13-26-27-14-19)4-6-22(21)28-24(29-25)18-10-17-11-20(31-3)5-7-23(17)32-15-18/h4-7,11-14,18H,8-10,15H2,1-3H3,(H,26,27)
InChIKeyJEXVNHNEIQQZLW-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.40
Rot. Bonds7

About 2-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine

2-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine (PubChem CID 53325184) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine
PubChem CID53325184
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name2-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine
SMILESCOc1ccc2c(c1)CC(c1nc(SCCN(C)C)c3cc(-c4cn[nH]c4)ccc3n1)CO2
InChIInChI=1S/C25H27N5O2S/c1-30(2)8-9-33-25-21-12-16(19-13-26-27-14-19)4-6-22(21)28-24(29-25)18-10-17-11-20(31-3)5-7-23(17)32-15-18/h4-7,11-14,18H,8-10,15H2,1-3H3,(H,26,27)
InChIKeyJEXVNHNEIQQZLW-UHFFFAOYSA-N
XLogP4.40
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine (CID 53325184) is 2-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine is COc1ccc2c(c1)CC(c1nc(SCCN(C)C)c3cc(-c4cn[nH]c4)ccc3n1)CO2.
What is the InChIKey of 2-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine?
The InChIKey is JEXVNHNEIQQZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-30(2)8-9-33-25-21-12-16(19-13-26-27-14-19)4-6-22(21)28-24(29-25)18-10-17-11-20(31-3)5-7-23(17)32-15-18/h4-7,11-14,18H,8-10,15H2,1-3H3,(H,26,27).
What are the key properties of 2-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine?
2-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine has a molecular weight of 461.59 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 53325184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).