4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-(1,3-benzothiazol-5-yl)pyrimidin-4-yl]aniline

C25H26N6S — CID 123888902

IUPAC4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-(1,3-benzothiazol-5-yl)pyrimidin-4-yl]aniline
SMILESNc1ccc(-c2nc(N3CCC4CNCC4CC3)ncc2-c2ccc3scnc3c2)cc1
InChIInChI=1S/C25H26N6S/c26-20-4-1-16(2-5-20)24-21(17-3-6-23-22(11-17)29-15-32-23)14-28-25(30-24)31-9-7-18-12-27-13-19(18)8-10-31/h1-6,11,14-15,18-19,27H,7-10,12-13,26H2
InChIKeySRGLCZYRBBIGBJ-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.44
Rot. Bonds3

About 4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-(1,3-benzothiazol-5-yl)pyrimidin-4-yl]aniline

4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-(1,3-benzothiazol-5-yl)pyrimidin-4-yl]aniline (PubChem CID 123888902) has the molecular formula C25H26N6S and a molecular weight of 442.59 g/mol. Its IUPAC name is 4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-(1,3-benzothiazol-5-yl)pyrimidin-4-yl]aniline.

Molecular Properties

Compound Name4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-(1,3-benzothiazol-5-yl)pyrimidin-4-yl]aniline
PubChem CID123888902
Molecular FormulaC25H26N6S
Molecular Weight442.59 g/mol
Exact Mass442.19
IUPAC Name4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-(1,3-benzothiazol-5-yl)pyrimidin-4-yl]aniline
SMILESNc1ccc(-c2nc(N3CCC4CNCC4CC3)ncc2-c2ccc3scnc3c2)cc1
InChIInChI=1S/C25H26N6S/c26-20-4-1-16(2-5-20)24-21(17-3-6-23-22(11-17)29-15-32-23)14-28-25(30-24)31-9-7-18-12-27-13-19(18)8-10-31/h1-6,11,14-15,18-19,27H,7-10,12-13,26H2
InChIKeySRGLCZYRBBIGBJ-UHFFFAOYSA-N
XLogP4.44
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-(1,3-benzothiazol-5-yl)pyrimidin-4-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-(1,3-benzothiazol-5-yl)pyrimidin-4-yl]aniline?
The IUPAC name of 4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-(1,3-benzothiazol-5-yl)pyrimidin-4-yl]aniline (CID 123888902) is 4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-(1,3-benzothiazol-5-yl)pyrimidin-4-yl]aniline.
What is the SMILES notation for 4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-(1,3-benzothiazol-5-yl)pyrimidin-4-yl]aniline?
The canonical SMILES for 4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-(1,3-benzothiazol-5-yl)pyrimidin-4-yl]aniline is Nc1ccc(-c2nc(N3CCC4CNCC4CC3)ncc2-c2ccc3scnc3c2)cc1.
What is the InChIKey of 4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-(1,3-benzothiazol-5-yl)pyrimidin-4-yl]aniline?
The InChIKey is SRGLCZYRBBIGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6S/c26-20-4-1-16(2-5-20)24-21(17-3-6-23-22(11-17)29-15-32-23)14-28-25(30-24)31-9-7-18-12-27-13-19(18)8-10-31/h1-6,11,14-15,18-19,27H,7-10,12-13,26H2.
What are the key properties of 4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-(1,3-benzothiazol-5-yl)pyrimidin-4-yl]aniline?
4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-(1,3-benzothiazol-5-yl)pyrimidin-4-yl]aniline has a molecular weight of 442.59 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-(1,3-benzothiazol-5-yl)pyrimidin-4-yl]aniline is sourced from PubChem (CID 123888902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).