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

C23H24N6O3S — CID 70215457

IUPAC1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol
SMILESCC(O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn2c1N
InChIInChI=1S/C23H24N6O3S/c1-14(30)20-21(15-6-9-33(31,32)10-7-15)28-23-18(13-27-29(23)22(20)24)16-4-5-19(26-12-16)17-3-2-8-25-11-17/h2-5,8,11-15,30H,6-7,9-10,24H2,1H3
InChIKeyLGUFMNQJFRQUOV-UHFFFAOYSA-N
MW464.55 g/mol
LogP2.78
Rot. Bonds4

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

1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol (PubChem CID 70215457) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol.

Molecular Properties

Compound Name1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol
PubChem CID70215457
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol
SMILESCC(O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn2c1N
InChIInChI=1S/C23H24N6O3S/c1-14(30)20-21(15-6-9-33(31,32)10-7-15)28-23-18(13-27-29(23)22(20)24)16-4-5-19(26-12-16)17-3-2-8-25-11-17/h2-5,8,11-15,30H,6-7,9-10,24H2,1H3
InChIKeyLGUFMNQJFRQUOV-UHFFFAOYSA-N
XLogP2.78
TPSA136.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol?
The IUPAC name of 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol (CID 70215457) is 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol.
What is the SMILES notation for 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol?
The canonical SMILES for 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol is CC(O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol?
The InChIKey is LGUFMNQJFRQUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-14(30)20-21(15-6-9-33(31,32)10-7-15)28-23-18(13-27-29(23)22(20)24)16-4-5-19(26-12-16)17-3-2-8-25-11-17/h2-5,8,11-15,30H,6-7,9-10,24H2,1H3.
What are the key properties of 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol?
1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol has a molecular weight of 464.55 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 70215457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).