3-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]butan-2-one

C35H38N8O — CID 146619451

IUPAC3-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]butan-2-one
SMILESCC(=O)C(C)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIInChI=1S/C35H38N8O/c1-23(24(2)44)41-18-20-42(21-19-41)28-7-3-6-25(22-28)30-13-14-31-34(39-30)43(33(40-31)29-8-4-17-38-32(29)36)27-11-9-26(10-12-27)35(37)15-5-16-35/h3-4,6-14,17,22-23H,5,15-16,18-21,37H2,1-2H3,(H2,36,38)
InChIKeyHAJCETFZXSMXHV-UHFFFAOYSA-N
MW586.74 g/mol
LogP5.17
Rot. Bonds7

About 3-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]butan-2-one

3-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]butan-2-one (PubChem CID 146619451) has the molecular formula C35H38N8O and a molecular weight of 586.74 g/mol. Its IUPAC name is 3-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]butan-2-one
PubChem CID146619451
Molecular FormulaC35H38N8O
Molecular Weight586.74 g/mol
Exact Mass586.32
IUPAC Name3-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]butan-2-one
SMILESCC(=O)C(C)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIInChI=1S/C35H38N8O/c1-23(24(2)44)41-18-20-42(21-19-41)28-7-3-6-25(22-28)30-13-14-31-34(39-30)43(33(40-31)29-8-4-17-38-32(29)36)27-11-9-26(10-12-27)35(37)15-5-16-35/h3-4,6-14,17,22-23H,5,15-16,18-21,37H2,1-2H3,(H2,36,38)
InChIKeyHAJCETFZXSMXHV-UHFFFAOYSA-N
XLogP5.17
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]butan-2-one?
The IUPAC name of 3-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]butan-2-one (CID 146619451) is 3-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]butan-2-one.
What is the SMILES notation for 3-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]butan-2-one?
The canonical SMILES for 3-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]butan-2-one is CC(=O)C(C)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1.
What is the InChIKey of 3-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]butan-2-one?
The InChIKey is HAJCETFZXSMXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O/c1-23(24(2)44)41-18-20-42(21-19-41)28-7-3-6-25(22-28)30-13-14-31-34(39-30)43(33(40-31)29-8-4-17-38-32(29)36)27-11-9-26(10-12-27)35(37)15-5-16-35/h3-4,6-14,17,22-23H,5,15-16,18-21,37H2,1-2H3,(H2,36,38).
What are the key properties of 3-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]butan-2-one?
3-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]butan-2-one has a molecular weight of 586.74 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]butan-2-one is sourced from PubChem (CID 146619451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).