1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol

C22H23N5O3S — CID 70217054

IUPAC1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol
SMILESCC(O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N
InChIInChI=1S/C22H23N5O3S/c1-13(28)19-20(14-6-8-31(29,30)9-7-14)26-22-17(12-25-27(22)21(19)23)16-10-15-4-2-3-5-18(15)24-11-16/h2-5,10-14,28H,6-9,23H2,1H3
InChIKeyOQDQBTVUINHURS-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.87
Rot. Bonds3

About 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol

1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol (PubChem CID 70217054) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol.

Molecular Properties

Compound Name1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol
PubChem CID70217054
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol
SMILESCC(O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N
InChIInChI=1S/C22H23N5O3S/c1-13(28)19-20(14-6-8-31(29,30)9-7-14)26-22-17(12-25-27(22)21(19)23)16-10-15-4-2-3-5-18(15)24-11-16/h2-5,10-14,28H,6-9,23H2,1H3
InChIKeyOQDQBTVUINHURS-UHFFFAOYSA-N
XLogP2.87
TPSA123.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol?
The IUPAC name of 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol (CID 70217054) is 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol.
What is the SMILES notation for 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol?
The canonical SMILES for 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol is CC(O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol?
The InChIKey is OQDQBTVUINHURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-13(28)19-20(14-6-8-31(29,30)9-7-14)26-22-17(12-25-27(22)21(19)23)16-10-15-4-2-3-5-18(15)24-11-16/h2-5,10-14,28H,6-9,23H2,1H3.
What are the key properties of 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol?
1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol has a molecular weight of 437.53 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 70217054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).