4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile

C27H29N7 — CID 135172166

IUPAC4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile
SMILESC=NNc1cc(-c2cnc(N3CCC4CNCC4CC3)nc2-c2ccc(C#N)cc2)ccc1C
InChIInChI=1S/C27H29N7/c1-18-3-6-21(13-25(18)33-29-2)24-17-31-27(32-26(24)20-7-4-19(14-28)5-8-20)34-11-9-22-15-30-16-23(22)10-12-34/h3-8,13,17,22-23,30,33H,2,9-12,15-16H2,1H3
InChIKeySFBGDMUUFQPOLQ-UHFFFAOYSA-N
MW451.58 g/mol
LogP4.45
Rot. Bonds5

About 4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile

4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile (PubChem CID 135172166) has the molecular formula C27H29N7 and a molecular weight of 451.58 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-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile
PubChem CID135172166
Molecular FormulaC27H29N7
Molecular Weight451.58 g/mol
Exact Mass451.25
IUPAC Name4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile
SMILESC=NNc1cc(-c2cnc(N3CCC4CNCC4CC3)nc2-c2ccc(C#N)cc2)ccc1C
InChIInChI=1S/C27H29N7/c1-18-3-6-21(13-25(18)33-29-2)24-17-31-27(32-26(24)20-7-4-19(14-28)5-8-20)34-11-9-22-15-30-16-23(22)10-12-34/h3-8,13,17,22-23,30,33H,2,9-12,15-16H2,1H3
InChIKeySFBGDMUUFQPOLQ-UHFFFAOYSA-N
XLogP4.45
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile 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 4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile (CID 135172166) is 4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile.
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-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile is C=NNc1cc(-c2cnc(N3CCC4CNCC4CC3)nc2-c2ccc(C#N)cc2)ccc1C.
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-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile?
The InChIKey is SFBGDMUUFQPOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7/c1-18-3-6-21(13-25(18)33-29-2)24-17-31-27(32-26(24)20-7-4-19(14-28)5-8-20)34-11-9-22-15-30-16-23(22)10-12-34/h3-8,13,17,22-23,30,33H,2,9-12,15-16H2,1H3.
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-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile?
4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 451.58 g/mol, XLogP of 4.45, 5 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-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 135172166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).