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

C47H46N10O5 — CID 155410726

IUPAC3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]propanamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C47H46N10O5/c48-41-33(10-5-26-52-41)42-54-36-18-17-34(53-43(36)56(42)31-15-13-30(14-16-31)47(49)22-6-23-47)29-8-3-7-28(27-29)12-20-38(58)51-25-2-1-24-50-35-11-4-9-32-40(35)46(62)57(45(32)61)37-19-21-39(59)55-44(37)60/h3-5,7-11,13-18,26-27,37,50H,1-2,6,12,19-25,49H2,(H2,48,52)(H,51,58)(H,55,59,60)
InChIKeyWYVGVTVWQDAIKU-UHFFFAOYSA-N
MW830.95 g/mol
LogP5.41
Rot. Bonds14

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

3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]propanamide (PubChem CID 155410726) has the molecular formula C47H46N10O5 and a molecular weight of 830.95 g/mol. Its IUPAC name is 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]propanamide.

Molecular Properties

Compound Name3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]propanamide
PubChem CID155410726
Molecular FormulaC47H46N10O5
Molecular Weight830.95 g/mol
Exact Mass830.37
IUPAC Name3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]propanamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C47H46N10O5/c48-41-33(10-5-26-52-41)42-54-36-18-17-34(53-43(36)56(42)31-15-13-30(14-16-31)47(49)22-6-23-47)29-8-3-7-28(27-29)12-20-38(58)51-25-2-1-24-50-35-11-4-9-32-40(35)46(62)57(45(32)61)37-19-21-39(59)55-44(37)60/h3-5,7-11,13-18,26-27,37,50H,1-2,6,12,19-25,49H2,(H2,48,52)(H,51,58)(H,55,59,60)
InChIKeyWYVGVTVWQDAIKU-UHFFFAOYSA-N
XLogP5.41
TPSA220.32 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.95
LogP ≤ 55.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]propanamide?
The IUPAC name of 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]propanamide (CID 155410726) is 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]propanamide.
What is the SMILES notation for 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]propanamide?
The canonical SMILES for 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]propanamide is Nc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1.
What is the InChIKey of 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]propanamide?
The InChIKey is WYVGVTVWQDAIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N10O5/c48-41-33(10-5-26-52-41)42-54-36-18-17-34(53-43(36)56(42)31-15-13-30(14-16-31)47(49)22-6-23-47)29-8-3-7-28(27-29)12-20-38(58)51-25-2-1-24-50-35-11-4-9-32-40(35)46(62)57(45(32)61)37-19-21-39(59)55-44(37)60/h3-5,7-11,13-18,26-27,37,50H,1-2,6,12,19-25,49H2,(H2,48,52)(H,51,58)(H,55,59,60).
What are the key properties of 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]propanamide?
3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]propanamide has a molecular weight of 830.95 g/mol, XLogP of 5.41, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]propanamide is sourced from PubChem (CID 155410726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).