N-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine

C20H27N5O4S — CID 66732561

IUPACN-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCS(=O)(=O)CC3)c(C3=NOC4(C3)CC(OC)C4)cnc21
InChIInChI=1S/C20H27N5O4S/c1-3-25-19-16(12-22-25)18(23-13-4-6-30(26,27)7-5-13)15(11-21-19)17-10-20(29-24-17)8-14(9-20)28-2/h11-14H,3-10H2,1-2H3,(H,21,23)
InChIKeyQCYDTZZTXKIYBO-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.11
Rot. Bonds5

About N-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine

N-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 66732561) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine
PubChem CID66732561
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC NameN-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCS(=O)(=O)CC3)c(C3=NOC4(C3)CC(OC)C4)cnc21
InChIInChI=1S/C20H27N5O4S/c1-3-25-19-16(12-22-25)18(23-13-4-6-30(26,27)7-5-13)15(11-21-19)17-10-20(29-24-17)8-14(9-20)28-2/h11-14H,3-10H2,1-2H3,(H,21,23)
InChIKeyQCYDTZZTXKIYBO-UHFFFAOYSA-N
XLogP2.11
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine (CID 66732561) is N-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine is CCn1ncc2c(NC3CCS(=O)(=O)CC3)c(C3=NOC4(C3)CC(OC)C4)cnc21.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is QCYDTZZTXKIYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-3-25-19-16(12-22-25)18(23-13-4-6-30(26,27)7-5-13)15(11-21-19)17-10-20(29-24-17)8-14(9-20)28-2/h11-14H,3-10H2,1-2H3,(H,21,23).
What are the key properties of N-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine?
N-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 433.53 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-1-ethyl-5-(2-methoxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 66732561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).