(1,1-dioxo-1,4-thiazinan-4-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone

C20H20N6O3S — CID 158456250

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone
SMILESCn1nc(C(=O)N2CCS(=O)(=O)CC2)c2ccc(NC3=NCc4cccnc43)cc21
InChIInChI=1S/C20H20N6O3S/c1-25-16-11-14(23-19-17-13(12-22-19)3-2-6-21-17)4-5-15(16)18(24-25)20(27)26-7-9-30(28,29)10-8-26/h2-6,11H,7-10,12H2,1H3,(H,22,23)
InChIKeyHEPJKTUNVQGCTF-UHFFFAOYSA-N
MW424.49 g/mol
LogP1.21
Rot. Bonds2

About (1,1-dioxo-1,4-thiazinan-4-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone (PubChem CID 158456250) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone
PubChem CID158456250
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone
SMILESCn1nc(C(=O)N2CCS(=O)(=O)CC2)c2ccc(NC3=NCc4cccnc43)cc21
InChIInChI=1S/C20H20N6O3S/c1-25-16-11-14(23-19-17-13(12-22-19)3-2-6-21-17)4-5-15(16)18(24-25)20(27)26-7-9-30(28,29)10-8-26/h2-6,11H,7-10,12H2,1H3,(H,22,23)
InChIKeyHEPJKTUNVQGCTF-UHFFFAOYSA-N
XLogP1.21
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone (CID 158456250) is (1,1-dioxo-1,4-thiazinan-4-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone is Cn1nc(C(=O)N2CCS(=O)(=O)CC2)c2ccc(NC3=NCc4cccnc43)cc21.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone?
The InChIKey is HEPJKTUNVQGCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-25-16-11-14(23-19-17-13(12-22-19)3-2-6-21-17)4-5-15(16)18(24-25)20(27)26-7-9-30(28,29)10-8-26/h2-6,11H,7-10,12H2,1H3,(H,22,23).
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone has a molecular weight of 424.49 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone is sourced from PubChem (CID 158456250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).