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

C34H31N7O3 — CID 171068919

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

3-[[(3S)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]-methylamino]-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 171068919) has the molecular formula C34H31N7O3 and a molecular weight of 585.67 g/mol. Its IUPAC name is 3-[[(3S)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]-methylamino]-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(3S)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]-methylamino]-4-methoxycyclobut-3-ene-1,2-dione
• PubChem CID: 171068919
• Molecular Formula: C34H31N7O3
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.25
• IUPAC Name: 3-[[(3S)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]-methylamino]-4-methoxycyclobut-3-ene-1,2-dione
• SMILES: COc1c(N(C)[C@H]2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)C2)c(=O)c1=O
• InChI: InChI=1S/C34H31N7O3/c1-39(28-29(42)30(43)31(28)44-2)24-16-18-40(20-24)19-21-10-12-23(13-11-21)41-33(25-9-6-17-36-32(25)35)38-27-15-14-26(37-34(27)41)22-7-4-3-5-8-22/h3-15,17,24H,16,18-20H2,1-2H3,(H2,35,36)/t24-/m0/s1
• InChIKey: DZRUXXVBELKAOZ-DEOSSOPVSA-N
• XLogP: 4.05
• TPSA: 119.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	4.05
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-[[(3S)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]-methylamino]-4-methoxycyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(3S)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]-methylamino]-4-methoxycyclobut-3-ene-1,2-dione (CID 171068919) is 3-[[(3S)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]-methylamino]-4-methoxycyclobut-3-ene-1,2-dione.

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

The canonical SMILES for 3-[[(3S)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]-methylamino]-4-methoxycyclobut-3-ene-1,2-dione is COc1c(N(C)[C@H]2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)C2)c(=O)c1=O.

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

The InChIKey is DZRUXXVBELKAOZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H31N7O3/c1-39(28-29(42)30(43)31(28)44-2)24-16-18-40(20-24)19-21-10-12-23(13-11-21)41-33(25-9-6-17-36-32(25)35)38-27-15-14-26(37-34(27)41)22-7-4-3-5-8-22/h3-15,17,24H,16,18-20H2,1-2H3,(H2,35,36)/t24-/m0/s1.

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

3-[[(3S)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]-methylamino]-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 585.67 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyrrolidin-3-yl]-methylamino]-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 171068919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).