5-(1,1-dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C22H24FN5O3S — CID 91390859

IUPAC5-(1,1-dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOCc1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4c(c3)CC(F)C=C4)cnn2c1N
InChIInChI=1S/C22H24FN5O3S/c1-31-12-18-20(13-4-6-32(29,30)7-5-13)27-22-17(11-26-28(22)21(18)24)15-8-14-9-16(23)2-3-19(14)25-10-15/h2-3,8,10-11,13,16H,4-7,9,12,24H2,1H3
InChIKeyWLSDAYLWIAYATL-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.72
Rot. Bonds4

About 5-(1,1-dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-(1,1-dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 91390859) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is 5-(1,1-dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(1,1-dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID91390859
Molecular FormulaC22H24FN5O3S
Molecular Weight457.53 g/mol
Exact Mass457.16
IUPAC Name5-(1,1-dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOCc1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4c(c3)CC(F)C=C4)cnn2c1N
InChIInChI=1S/C22H24FN5O3S/c1-31-12-18-20(13-4-6-32(29,30)7-5-13)27-22-17(11-26-28(22)21(18)24)15-8-14-9-16(23)2-3-19(14)25-10-15/h2-3,8,10-11,13,16H,4-7,9,12,24H2,1H3
InChIKeyWLSDAYLWIAYATL-UHFFFAOYSA-N
XLogP2.72
TPSA112.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(1,1-dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

6-Cyclopropyl-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 68074305
6-(Aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 68074317
5-(1,1-Dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 68074318
[7-Amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
CID 70214139
5-(1,1-Dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)-6-(methylaminomethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 70215477
3-(6-fluoroquinolin-3-yl)-6-(methoxymethyl)-N-methyl-5-(1-methylsulfonylpentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 91322521
[7-Amino-3-(6-fluoroquinolin-3-yl)-5-(1-methylidenethian-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
CID 144072513
6-Bromo-5-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-3-(6-fluoro-7,8-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 144072613
[[6-(1-Ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-fluorosulfanylamino] thiohypofluorite
CID 144117837
8-(3-Methylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 155214300
8-(3-Ethylsulfonylphenyl)-6-[1-[oxan-4-yl-[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 155231906
Ethyl 3-(3,4-difluorophenyl)-7-propan-2-yl-2-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidine-6-carboximidate
CID 163810218

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(1,1-dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 91390859) is 5-(1,1-dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(1,1-dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(1,1-dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is COCc1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4c(c3)CC(F)C=C4)cnn2c1N.
What is the InChIKey of 5-(1,1-dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is WLSDAYLWIAYATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c1-31-12-18-20(13-4-6-32(29,30)7-5-13)27-22-17(11-26-28(22)21(18)24)15-8-14-9-16(23)2-3-19(14)25-10-15/h2-3,8,10-11,13,16H,4-7,9,12,24H2,1H3.
What are the key properties of 5-(1,1-dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-(1,1-dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 457.53 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothian-4-yl)-3-(6-fluoro-5,6-dihydroquinolin-3-yl)-6-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 91390859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).