3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine

C31H32N8O — CID 71138632

IUPAC3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine
SMILESNc1ncccc1-c1nc2ccc(Nc3ccc(N4CCOCC4)cc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C31H32N8O/c32-28-25(3-1-16-34-28)29-36-26-12-13-27(35-22-6-10-23(11-7-22)38-17-19-40-20-18-38)37-30(26)39(29)24-8-4-21(5-9-24)31(33)14-2-15-31/h1,3-13,16H,2,14-15,17-20,33H2,(H2,32,34)(H,35,37)
InChIKeyFHTMZOQTQFTMNQ-UHFFFAOYSA-N
MW532.65 g/mol
LogP4.98
Rot. Bonds6

About 3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine

3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine (PubChem CID 71138632) has the molecular formula C31H32N8O and a molecular weight of 532.65 g/mol. Its IUPAC name is 3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine
PubChem CID71138632
Molecular FormulaC31H32N8O
Molecular Weight532.65 g/mol
Exact Mass532.27
IUPAC Name3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine
SMILESNc1ncccc1-c1nc2ccc(Nc3ccc(N4CCOCC4)cc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C31H32N8O/c32-28-25(3-1-16-34-28)29-36-26-12-13-27(35-22-6-10-23(11-7-22)38-17-19-40-20-18-38)37-30(26)39(29)24-8-4-21(5-9-24)31(33)14-2-15-31/h1,3-13,16H,2,14-15,17-20,33H2,(H2,32,34)(H,35,37)
InChIKeyFHTMZOQTQFTMNQ-UHFFFAOYSA-N
XLogP4.98
TPSA120.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine?
The IUPAC name of 3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine (CID 71138632) is 3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine?
The canonical SMILES for 3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine is Nc1ncccc1-c1nc2ccc(Nc3ccc(N4CCOCC4)cc3)nc2n1-c1ccc(C2(N)CCC2)cc1.
What is the InChIKey of 3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine?
The InChIKey is FHTMZOQTQFTMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O/c32-28-25(3-1-16-34-28)29-36-26-12-13-27(35-22-6-10-23(11-7-22)38-17-19-40-20-18-38)37-30(26)39(29)24-8-4-21(5-9-24)31(33)14-2-15-31/h1,3-13,16H,2,14-15,17-20,33H2,(H2,32,34)(H,35,37).
What are the key properties of 3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine?
3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine has a molecular weight of 532.65 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)-N-(4-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 71138632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).