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

C23H23N5O3S — CID 70217482

IUPAC[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
SMILESNc1c(CO)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C23H23N5O3S/c24-22-19(14-29)21(16-8-10-32(30,31)11-9-16)27-23-18(13-26-28(22)23)17-6-7-20(25-12-17)15-4-2-1-3-5-15/h1-7,12-13,16,29H,8-11,14,24H2
InChIKeyFUJZKZRCIALRMS-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.83
Rot. Bonds4

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

[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol (PubChem CID 70217482) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol.

Molecular Properties

Compound Name[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
PubChem CID70217482
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
SMILESNc1c(CO)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C23H23N5O3S/c24-22-19(14-29)21(16-8-10-32(30,31)11-9-16)27-23-18(13-26-28(22)23)17-6-7-20(25-12-17)15-4-2-1-3-5-15/h1-7,12-13,16,29H,8-11,14,24H2
InChIKeyFUJZKZRCIALRMS-UHFFFAOYSA-N
XLogP2.83
TPSA123.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.83
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-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?
The IUPAC name of [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol (CID 70217482) is [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol.
What is the SMILES notation for [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?
The canonical SMILES for [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol is Nc1c(CO)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?
The InChIKey is FUJZKZRCIALRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c24-22-19(14-29)21(16-8-10-32(30,31)11-9-16)27-23-18(13-26-28(22)23)17-6-7-20(25-12-17)15-4-2-1-3-5-15/h1-7,12-13,16,29H,8-11,14,24H2.
What are the key properties of [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?
[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol has a molecular weight of 449.54 g/mol, XLogP of 2.83, 4 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-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol is sourced from PubChem (CID 70217482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).