4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine

C19H23N5S — CID 25072889

IUPAC4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine
SMILESNc1nc2c(c(N3CC4CCCNC4C3)n1)SCCc1ccccc1-2
InChIInChI=1S/C19H23N5S/c20-19-22-16-14-6-2-1-4-12(14)7-9-25-17(16)18(23-19)24-10-13-5-3-8-21-15(13)11-24/h1-2,4,6,13,15,21H,3,5,7-11H2,(H2,20,22,23)
InChIKeyJSZBFHPSAJGREZ-UHFFFAOYSA-N
MW353.50 g/mol
LogP2.56
Rot. Bonds1

About 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine (PubChem CID 25072889) has the molecular formula C19H23N5S and a molecular weight of 353.50 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine
PubChem CID25072889
Molecular FormulaC19H23N5S
Molecular Weight353.50 g/mol
Exact Mass353.17
IUPAC Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine
SMILESNc1nc2c(c(N3CC4CCCNC4C3)n1)SCCc1ccccc1-2
InChIInChI=1S/C19H23N5S/c20-19-22-16-14-6-2-1-4-12(14)7-9-25-17(16)18(23-19)24-10-13-5-3-8-21-15(13)11-24/h1-2,4,6,13,15,21H,3,5,7-11H2,(H2,20,22,23)
InChIKeyJSZBFHPSAJGREZ-UHFFFAOYSA-N
XLogP2.56
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine?
The IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine (CID 25072889) is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine?
The canonical SMILES for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine is Nc1nc2c(c(N3CC4CCCNC4C3)n1)SCCc1ccccc1-2.
What is the InChIKey of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine?
The InChIKey is JSZBFHPSAJGREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5S/c20-19-22-16-14-6-2-1-4-12(14)7-9-25-17(16)18(23-19)24-10-13-5-3-8-21-15(13)11-24/h1-2,4,6,13,15,21H,3,5,7-11H2,(H2,20,22,23).
What are the key properties of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine?
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine has a molecular weight of 353.50 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine is sourced from PubChem (CID 25072889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).