3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C36H40N8O — CID 71138593

IUPAC3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(N4CCC(N5CCOCC5)CC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C36H40N8O/c37-33-30(6-2-17-39-33)34-41-32-12-11-31(40-35(32)44(34)28-9-7-26(8-10-28)36(38)15-3-16-36)25-4-1-5-29(24-25)42-18-13-27(14-19-42)43-20-22-45-23-21-43/h1-2,4-12,17,24,27H,3,13-16,18-23,38H2,(H2,37,39)
InChIKeyBDGIVQVRUHERJJ-UHFFFAOYSA-N
MW600.77 g/mol
LogP5.37
Rot. Bonds6

About 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 71138593) has the molecular formula C36H40N8O and a molecular weight of 600.77 g/mol. Its IUPAC name is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
PubChem CID71138593
Molecular FormulaC36H40N8O
Molecular Weight600.77 g/mol
Exact Mass600.33
IUPAC Name3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(N4CCC(N5CCOCC5)CC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C36H40N8O/c37-33-30(6-2-17-39-33)34-41-32-12-11-31(40-35(32)44(34)28-9-7-26(8-10-28)36(38)15-3-16-36)25-4-1-5-29(24-25)42-18-13-27(14-19-42)43-20-22-45-23-21-43/h1-2,4-12,17,24,27H,3,13-16,18-23,38H2,(H2,37,39)
InChIKeyBDGIVQVRUHERJJ-UHFFFAOYSA-N
XLogP5.37
TPSA111.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 71138593) is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.
What is the SMILES notation for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The canonical SMILES for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCC(N5CCOCC5)CC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1.
What is the InChIKey of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The InChIKey is BDGIVQVRUHERJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O/c37-33-30(6-2-17-39-33)34-41-32-12-11-31(40-35(32)44(34)28-9-7-26(8-10-28)36(38)15-3-16-36)25-4-1-5-29(24-25)42-18-13-27(14-19-42)43-20-22-45-23-21-43/h1-2,4-12,17,24,27H,3,13-16,18-23,38H2,(H2,37,39).
What are the key properties of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 600.77 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 71138593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).