3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-methylamino]-4-methylsulfanylcyclobut-3-ene-1,2-dione

C35H33N7O2S — CID 171069029

About 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-methylamino]-4-methylsulfanylcyclobut-3-ene-1,2-dione

3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-methylamino]-4-methylsulfanylcyclobut-3-ene-1,2-dione (PubChem CID 171069029) has the molecular formula C35H33N7O2S and a molecular weight of 615.76 g/mol. Its IUPAC name is 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-methylamino]-4-methylsulfanylcyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-methylamino]-4-methylsulfanylcyclobut-3-ene-1,2-dione
• PubChem CID: 171069029
• Molecular Formula: C35H33N7O2S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.24
• IUPAC Name: 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-methylamino]-4-methylsulfanylcyclobut-3-ene-1,2-dione
• SMILES: CSc1c(N(C)C2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)CC2)c(=O)c1=O
• InChI: InChI=1S/C35H33N7O2S/c1-40(29-30(43)31(44)32(29)45-2)24-16-19-41(20-17-24)21-22-10-12-25(13-11-22)42-34(26-9-6-18-37-33(26)36)39-28-15-14-27(38-35(28)42)23-7-4-3-5-8-23/h3-15,18,24H,16-17,19-21H2,1-2H3,(H2,36,37)
• InChIKey: FSOXSTZPQOEAGD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-methylamino]-4-methylsulfanylcyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-methylamino]-4-methylsulfanylcyclobut-3-ene-1,2-dione (CID 171069029) is 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-methylamino]-4-methylsulfanylcyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-methylamino]-4-methylsulfanylcyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-methylamino]-4-methylsulfanylcyclobut-3-ene-1,2-dione is CSc1c(N(C)C2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)CC2)c(=O)c1=O.

What is the InChIKey of 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-methylamino]-4-methylsulfanylcyclobut-3-ene-1,2-dione?

The InChIKey is FSOXSTZPQOEAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O2S/c1-40(29-30(43)31(44)32(29)45-2)24-16-19-41(20-17-24)21-22-10-12-25(13-11-22)42-34(26-9-6-18-37-33(26)36)39-28-15-14-27(38-35(28)42)23-7-4-3-5-8-23/h3-15,18,24H,16-17,19-21H2,1-2H3,(H2,36,37).

What are the key properties of 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-methylamino]-4-methylsulfanylcyclobut-3-ene-1,2-dione?

3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-methylamino]-4-methylsulfanylcyclobut-3-ene-1,2-dione has a molecular weight of 615.76 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-methylamino]-4-methylsulfanylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 171069029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).