N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanamide

C45H42N10O5 — CID 139483395

About N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanamide

N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanamide (PubChem CID 139483395) has the molecular formula C45H42N10O5 and a molecular weight of 802.90 g/mol. Its IUPAC name is N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanamide.

Molecular Properties

• Compound Name: N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanamide
• PubChem CID: 139483395
• Molecular Formula: C45H42N10O5
• Molecular Weight: 802.90 g/mol
• Exact Mass: 802.33
• IUPAC Name: N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanamide
• SMILES: Nc1ncccc1-c1nc2ccc(-c3cccc(CCNC(=O)CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
• InChI: InChI=1S/C45H42N10O5/c46-39-31(8-3-22-50-39)40-52-34-15-14-32(51-41(34)54(40)29-12-10-28(11-13-29)45(47)20-4-21-45)27-6-1-5-26(25-27)18-23-49-36(56)19-24-48-33-9-2-7-30-38(33)44(60)55(43(30)59)35-16-17-37(57)53-42(35)58/h1-3,5-15,22,25,35,48H,4,16-21,23-24,47H2,(H2,46,50)(H,49,56)(H,53,57,58)
• InChIKey: BCCSQIVGAGENEG-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 220.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.90
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanamide?

The IUPAC name of N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanamide (CID 139483395) is N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanamide.

What is the SMILES notation for N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanamide?

The canonical SMILES for N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanamide is Nc1ncccc1-c1nc2ccc(-c3cccc(CCNC(=O)CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1.

What is the InChIKey of N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanamide?

The InChIKey is BCCSQIVGAGENEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N10O5/c46-39-31(8-3-22-50-39)40-52-34-15-14-32(51-41(34)54(40)29-12-10-28(11-13-29)45(47)20-4-21-45)27-6-1-5-26(25-27)18-23-49-36(56)19-24-48-33-9-2-7-30-38(33)44(60)55(43(30)59)35-16-17-37(57)53-42(35)58/h1-3,5-15,22,25,35,48H,4,16-21,23-24,47H2,(H2,46,50)(H,49,56)(H,53,57,58).

What are the key properties of N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanamide?

N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanamide has a molecular weight of 802.90 g/mol, XLogP of 4.63, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanamide is sourced from PubChem (CID 139483395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).