3-(1,1-dioxothian-4-yl)oxy-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine

C20H21N5O3S — CID 157300724

IUPAC3-(1,1-dioxothian-4-yl)oxy-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine
SMILESCn1nc(OC2CCS(=O)(=O)CC2)c2ccc(NC3=NCc4cccnc43)cc21
InChIInChI=1S/C20H21N5O3S/c1-25-17-11-14(23-19-18-13(12-22-19)3-2-8-21-18)4-5-16(17)20(24-25)28-15-6-9-29(26,27)10-7-15/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H,22,23)
InChIKeyBXNJPOHZKJUFIH-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.30
Rot. Bonds3

About 3-(1,1-dioxothian-4-yl)oxy-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine

3-(1,1-dioxothian-4-yl)oxy-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine (PubChem CID 157300724) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)oxy-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)oxy-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine
PubChem CID157300724
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name3-(1,1-dioxothian-4-yl)oxy-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine
SMILESCn1nc(OC2CCS(=O)(=O)CC2)c2ccc(NC3=NCc4cccnc43)cc21
InChIInChI=1S/C20H21N5O3S/c1-25-17-11-14(23-19-18-13(12-22-19)3-2-8-21-18)4-5-16(17)20(24-25)28-15-6-9-29(26,27)10-7-15/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H,22,23)
InChIKeyBXNJPOHZKJUFIH-UHFFFAOYSA-N
XLogP2.30
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-methyl-3-(oxan-4-yloxy)indazol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 134192169
N-[3-(1,1-dioxothian-4-yl)oxy-1-methylindazol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 134192152
3-amino-N-[3-(1,1-dioxothiolan-3-yl)oxy-1-methylindazol-6-yl]pyridine-2-carboxamide
CID 137513590
N-[1-methyl-3-(2-methyloxan-4-yl)oxyindazol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 137513602
N-[3-(1,1-dioxothian-4-yl)oxy-1-methylindazol-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
CID 137513776
3-amino-N-[3-(1,1-dioxothian-4-yl)oxy-1-methylindazol-6-yl]pyridine-2-carboxamide
CID 137513832
N-[3-(1,1-dioxothiolan-3-yl)oxy-1-methylindazol-6-yl]pyridine-2-carboxamide
CID 137513859
N-[3-(1,1-dioxothian-4-yl)oxy-1-methylindazol-6-yl]pyridine-2-carboxamide
CID 137513921
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methyl-4-pyridinyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 118962614
3-(3-fluorooxan-4-yl)oxy-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine
CID 148654645
3-[2-(4-fluorophenoxy)ethoxy]-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine
CID 149519095
3-[2-(2-fluorophenoxy)ethoxy]-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine
CID 152793790

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)oxy-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine?
The IUPAC name of 3-(1,1-dioxothian-4-yl)oxy-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine (CID 157300724) is 3-(1,1-dioxothian-4-yl)oxy-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)oxy-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)oxy-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine is Cn1nc(OC2CCS(=O)(=O)CC2)c2ccc(NC3=NCc4cccnc43)cc21.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)oxy-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine?
The InChIKey is BXNJPOHZKJUFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-25-17-11-14(23-19-18-13(12-22-19)3-2-8-21-18)4-5-16(17)20(24-25)28-15-6-9-29(26,27)10-7-15/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H,22,23).
What are the key properties of 3-(1,1-dioxothian-4-yl)oxy-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine?
3-(1,1-dioxothian-4-yl)oxy-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine has a molecular weight of 411.49 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-4-yl)oxy-1-methyl-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine is sourced from PubChem (CID 157300724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).