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

C28H25FN6O — CID 53261730

IUPAC3-[3-[4-(1-aminocyclobutyl)phenyl]-5-(2-fluoro-5-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESCOc1ccc(F)c(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIInChI=1S/C28H25FN6O/c1-36-19-9-10-22(29)21(16-19)23-11-12-24-27(33-23)35(26(34-24)20-4-2-15-32-25(20)30)18-7-5-17(6-8-18)28(31)13-3-14-28/h2,4-12,15-16H,3,13-14,31H2,1H3,(H2,30,32)
InChIKeyULBNHOKFNBCDJJ-UHFFFAOYSA-N
MW480.55 g/mol
LogP5.22
Rot. Bonds5

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

3-[3-[4-(1-aminocyclobutyl)phenyl]-5-(2-fluoro-5-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 53261730) has the molecular formula C28H25FN6O and a molecular weight of 480.55 g/mol. Its IUPAC name is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-(2-fluoro-5-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-[4-(1-aminocyclobutyl)phenyl]-5-(2-fluoro-5-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
PubChem CID53261730
Molecular FormulaC28H25FN6O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name3-[3-[4-(1-aminocyclobutyl)phenyl]-5-(2-fluoro-5-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
SMILESCOc1ccc(F)c(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIInChI=1S/C28H25FN6O/c1-36-19-9-10-22(29)21(16-19)23-11-12-24-27(33-23)35(26(34-24)20-4-2-15-32-25(20)30)18-7-5-17(6-8-18)28(31)13-3-14-28/h2,4-12,15-16H,3,13-14,31H2,1H3,(H2,30,32)
InChIKeyULBNHOKFNBCDJJ-UHFFFAOYSA-N
XLogP5.22
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-(2-fluoro-5-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The IUPAC name of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-(2-fluoro-5-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 53261730) is 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-(2-fluoro-5-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.
What is the SMILES notation for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-(2-fluoro-5-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The canonical SMILES for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-(2-fluoro-5-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is COc1ccc(F)c(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.
What is the InChIKey of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-(2-fluoro-5-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
The InChIKey is ULBNHOKFNBCDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O/c1-36-19-9-10-22(29)21(16-19)23-11-12-24-27(33-23)35(26(34-24)20-4-2-15-32-25(20)30)18-7-5-17(6-8-18)28(31)13-3-14-28/h2,4-12,15-16H,3,13-14,31H2,1H3,(H2,30,32).
What are the key properties of 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-(2-fluoro-5-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?
3-[3-[4-(1-aminocyclobutyl)phenyl]-5-(2-fluoro-5-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 480.55 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-aminocyclobutyl)phenyl]-5-(2-fluoro-5-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 53261730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).