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

C22H22N6O3S — CID 70214141

IUPAC[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
SMILESNc1c(CO)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12
InChIInChI=1S/C22H22N6O3S/c23-21-18(13-29)20(14-5-8-32(30,31)9-6-14)27-22-17(12-26-28(21)22)15-3-4-19(25-11-15)16-2-1-7-24-10-16/h1-4,7,10-12,14,29H,5-6,8-9,13,23H2
InChIKeyAWQGYKHXTGHCDM-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.22
Rot. Bonds4

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

[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol (PubChem CID 70214141) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol.

Molecular Properties

Compound Name[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
PubChem CID70214141
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
SMILESNc1c(CO)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12
InChIInChI=1S/C22H22N6O3S/c23-21-18(13-29)20(14-5-8-32(30,31)9-6-14)27-22-17(12-26-28(21)22)15-3-4-19(25-11-15)16-2-1-7-24-10-16/h1-4,7,10-12,14,29H,5-6,8-9,13,23H2
InChIKeyAWQGYKHXTGHCDM-UHFFFAOYSA-N
XLogP2.22
TPSA136.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?
The IUPAC name of [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol (CID 70214141) is [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-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-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?
The canonical SMILES for [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol is Nc1c(CO)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12.
What is the InChIKey of [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?
The InChIKey is AWQGYKHXTGHCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c23-21-18(13-29)20(14-5-8-32(30,31)9-6-14)27-22-17(12-26-28(21)22)15-3-4-19(25-11-15)16-2-1-7-24-10-16/h1-4,7,10-12,14,29H,5-6,8-9,13,23H2.
What are the key properties of [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?
[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol has a molecular weight of 450.52 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol is sourced from PubChem (CID 70214141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).