6-[8-[3-(dimethylamino)propoxy]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one

C24H26N8O2S — CID 58936317

IUPAC6-[8-[3-(dimethylamino)propoxy]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one
SMILESCc1cc(Nc2nc(Sc3ccc4c(=O)[nH][nH]c4c3)nc3c(OCCCN(C)C)cccc23)n[nH]1
InChIInChI=1S/C24H26N8O2S/c1-14-12-20(30-28-14)25-22-17-6-4-7-19(34-11-5-10-32(2)3)21(17)26-24(27-22)35-15-8-9-16-18(13-15)29-31-23(16)33/h4,6-9,12-13H,5,10-11H2,1-3H3,(H2,29,31,33)(H2,25,26,27,28,30)
InChIKeyILIDYAHOCJQUDL-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.06
Rot. Bonds9

About 6-[8-[3-(dimethylamino)propoxy]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one

6-[8-[3-(dimethylamino)propoxy]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one (PubChem CID 58936317) has the molecular formula C24H26N8O2S and a molecular weight of 490.59 g/mol. Its IUPAC name is 6-[8-[3-(dimethylamino)propoxy]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[8-[3-(dimethylamino)propoxy]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one
PubChem CID58936317
Molecular FormulaC24H26N8O2S
Molecular Weight490.59 g/mol
Exact Mass490.19
IUPAC Name6-[8-[3-(dimethylamino)propoxy]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one
SMILESCc1cc(Nc2nc(Sc3ccc4c(=O)[nH][nH]c4c3)nc3c(OCCCN(C)C)cccc23)n[nH]1
InChIInChI=1S/C24H26N8O2S/c1-14-12-20(30-28-14)25-22-17-6-4-7-19(34-11-5-10-32(2)3)21(17)26-24(27-22)35-15-8-9-16-18(13-15)29-31-23(16)33/h4,6-9,12-13H,5,10-11H2,1-3H3,(H2,29,31,33)(H2,25,26,27,28,30)
InChIKeyILIDYAHOCJQUDL-UHFFFAOYSA-N
XLogP4.06
TPSA127.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[8-[3-(dimethylamino)propoxy]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[8-[3-(dimethylamino)propoxy]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one (CID 58936317) is 6-[8-[3-(dimethylamino)propoxy]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[8-[3-(dimethylamino)propoxy]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[8-[3-(dimethylamino)propoxy]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one is Cc1cc(Nc2nc(Sc3ccc4c(=O)[nH][nH]c4c3)nc3c(OCCCN(C)C)cccc23)n[nH]1.
What is the InChIKey of 6-[8-[3-(dimethylamino)propoxy]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one?
The InChIKey is ILIDYAHOCJQUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2S/c1-14-12-20(30-28-14)25-22-17-6-4-7-19(34-11-5-10-32(2)3)21(17)26-24(27-22)35-15-8-9-16-18(13-15)29-31-23(16)33/h4,6-9,12-13H,5,10-11H2,1-3H3,(H2,29,31,33)(H2,25,26,27,28,30).
What are the key properties of 6-[8-[3-(dimethylamino)propoxy]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one?
6-[8-[3-(dimethylamino)propoxy]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one has a molecular weight of 490.59 g/mol, XLogP of 4.06, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-[3-(dimethylamino)propoxy]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanyl-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58936317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).