[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol

C21H20FN5O3S — CID 70214139

IUPAC[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
SMILESNc1c(CO)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C21H20FN5O3S/c22-15-1-2-18-13(8-15)7-14(9-24-18)16-10-25-27-20(23)17(11-28)19(26-21(16)27)12-3-5-31(29,30)6-4-12/h1-2,7-10,12,28H,3-6,11,23H2
InChIKeyNRCVRLDQGMSIBE-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.45
Rot. Bonds3

About [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol

[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol (PubChem CID 70214139) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol.

Molecular Properties

Compound Name[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
PubChem CID70214139
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC Name[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
SMILESNc1c(CO)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C21H20FN5O3S/c22-15-1-2-18-13(8-15)7-14(9-24-18)16-10-25-27-20(23)17(11-28)19(26-21(16)27)12-3-5-31(29,30)6-4-12/h1-2,7-10,12,28H,3-6,11,23H2
InChIKeyNRCVRLDQGMSIBE-UHFFFAOYSA-N
XLogP2.45
TPSA123.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?
The IUPAC name of [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol (CID 70214139) is [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol.
What is the SMILES notation for [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?
The canonical SMILES for [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol is Nc1c(CO)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12.
What is the InChIKey of [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?
The InChIKey is NRCVRLDQGMSIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c22-15-1-2-18-13(8-15)7-14(9-24-18)16-10-25-27-20(23)17(11-28)19(26-21(16)27)12-3-5-31(29,30)6-4-12/h1-2,7-10,12,28H,3-6,11,23H2.
What are the key properties of [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?
[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol has a molecular weight of 441.49 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol is sourced from PubChem (CID 70214139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).