5-[(4R)-4-methyl-4H-azepin-6-yl]-3-[7-methyl-4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-2-amine

C28H27N5S — CID 145250792

About 5-[(4R)-4-methyl-4H-azepin-6-yl]-3-[7-methyl-4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-2-amine

5-[(4R)-4-methyl-4H-azepin-6-yl]-3-[7-methyl-4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-2-amine (PubChem CID 145250792) has the molecular formula C28H27N5S and a molecular weight of 465.63 g/mol. Its IUPAC name is 5-[(4R)-4-methyl-4H-azepin-6-yl]-3-[7-methyl-4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[(4R)-4-methyl-4H-azepin-6-yl]-3-[7-methyl-4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-2-amine
• PubChem CID: 145250792
• Molecular Formula: C28H27N5S
• Molecular Weight: 465.63 g/mol
• Exact Mass: 465.20
• IUPAC Name: 5-[(4R)-4-methyl-4H-azepin-6-yl]-3-[7-methyl-4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-2-amine
• SMILES: [H]/N=C(/c1cc2c([nH]1)CC(C)=CC=C2c1ccc(C)s1)c1cc(C2=C[C@@H](C)C=CN=C2)cnc1N
• InChI: InChI=1S/C28H27N5S/c1-16-4-6-21(26-7-5-18(3)34-26)22-13-25(33-24(22)11-16)27(29)23-12-20(15-32-28(23)30)19-10-17(2)8-9-31-14-19/h4-10,12-15,17,29,33H,11H2,1-3H3,(H2,30,32)/b29-27+/t17-/m0/s1
• InChIKey: WEKHTXRYLZJGPK-GGCVCPKHSA-N
• XLogP: 6.33
• TPSA: 90.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.63
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-4-methyl-4H-azepin-6-yl]-3-[7-methyl-4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-2-amine?

The IUPAC name of 5-[(4R)-4-methyl-4H-azepin-6-yl]-3-[7-methyl-4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-2-amine (CID 145250792) is 5-[(4R)-4-methyl-4H-azepin-6-yl]-3-[7-methyl-4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-2-amine.

What is the SMILES notation for 5-[(4R)-4-methyl-4H-azepin-6-yl]-3-[7-methyl-4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-2-amine?

The canonical SMILES for 5-[(4R)-4-methyl-4H-azepin-6-yl]-3-[7-methyl-4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-2-amine is [H]/N=C(/c1cc2c([nH]1)CC(C)=CC=C2c1ccc(C)s1)c1cc(C2=C[C@@H](C)C=CN=C2)cnc1N.

What is the InChIKey of 5-[(4R)-4-methyl-4H-azepin-6-yl]-3-[7-methyl-4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-2-amine?

The InChIKey is WEKHTXRYLZJGPK-GGCVCPKHSA-N. The full InChI is InChI=1S/C28H27N5S/c1-16-4-6-21(26-7-5-18(3)34-26)22-13-25(33-24(22)11-16)27(29)23-12-20(15-32-28(23)30)19-10-17(2)8-9-31-14-19/h4-10,12-15,17,29,33H,11H2,1-3H3,(H2,30,32)/b29-27+/t17-/m0/s1.

What are the key properties of 5-[(4R)-4-methyl-4H-azepin-6-yl]-3-[7-methyl-4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-2-amine?

5-[(4R)-4-methyl-4H-azepin-6-yl]-3-[7-methyl-4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-2-amine has a molecular weight of 465.63 g/mol, XLogP of 6.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R)-4-methyl-4H-azepin-6-yl]-3-[7-methyl-4-(5-methylthiophen-2-yl)-1,8-dihydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-2-amine is sourced from PubChem (CID 145250792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).