3-[3-[4-[(5-ethenylsulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C32H35N7S — CID 171563372

About 3-[3-[4-[(5-ethenylsulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

3-[3-[4-[(5-ethenylsulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 171563372) has the molecular formula C32H35N7S and a molecular weight of 549.75 g/mol. Its IUPAC name is 3-[3-[4-[(5-ethenylsulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[3-[4-[(5-ethenylsulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• PubChem CID: 171563372
• Molecular Formula: C32H35N7S
• Molecular Weight: 549.75 g/mol
• Exact Mass: 549.27
• IUPAC Name: 3-[3-[4-[(5-ethenylsulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• SMILES: C=CSN1CC2CN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(C(/C=C\C)=C/C)nc54)cc3)CC2C1
• InChI: InChI=1S/C32H35N7S/c1-4-8-23(5-2)28-14-15-29-32(35-28)39(31(36-29)27-9-7-16-34-30(27)33)26-12-10-22(11-13-26)17-37-18-24-20-38(40-6-3)21-25(24)19-37/h4-16,24-25H,3,17-21H2,1-2H3,(H2,33,34)/b8-4-,23-5+
• InChIKey: FNTYYNZEMMZHMZ-LDNFBRRYSA-N
• XLogP: 6.20
• TPSA: 76.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.75
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(5-ethenylsulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The IUPAC name of 3-[3-[4-[(5-ethenylsulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 171563372) is 3-[3-[4-[(5-ethenylsulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

What is the SMILES notation for 3-[3-[4-[(5-ethenylsulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The canonical SMILES for 3-[3-[4-[(5-ethenylsulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is C=CSN1CC2CN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(C(/C=C\C)=C/C)nc54)cc3)CC2C1.

What is the InChIKey of 3-[3-[4-[(5-ethenylsulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The InChIKey is FNTYYNZEMMZHMZ-LDNFBRRYSA-N. The full InChI is InChI=1S/C32H35N7S/c1-4-8-23(5-2)28-14-15-29-32(35-28)39(31(36-29)27-9-7-16-34-30(27)33)26-12-10-22(11-13-26)17-37-18-24-20-38(40-6-3)21-25(24)19-37/h4-16,24-25H,3,17-21H2,1-2H3,(H2,33,34)/b8-4-,23-5+.

What are the key properties of 3-[3-[4-[(5-ethenylsulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

3-[3-[4-[(5-ethenylsulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 549.75 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(5-ethenylsulfanyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]phenyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 171563372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).