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

C35H38N8O — CID 71138410

IUPAC1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIInChI=1S/C35H38N8O/c1-23(2)34(44)42-20-18-41(19-21-42)27-7-3-6-24(22-27)29-13-14-30-33(39-29)43(32(40-30)28-8-4-17-38-31(28)36)26-11-9-25(10-12-26)35(37)15-5-16-35/h3-4,6-14,17,22-23H,5,15-16,18-21,37H2,1-2H3,(H2,36,38)
InChIKeyAWSSGFVYCHJQAJ-UHFFFAOYSA-N
MW586.74 g/mol
LogP5.37
Rot. Bonds6

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

1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 71138410) has the molecular formula C35H38N8O and a molecular weight of 586.74 g/mol. Its IUPAC name is 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID71138410
Molecular FormulaC35H38N8O
Molecular Weight586.74 g/mol
Exact Mass586.32
IUPAC Name1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1
InChIInChI=1S/C35H38N8O/c1-23(2)34(44)42-20-18-41(19-21-42)27-7-3-6-24(22-27)29-13-14-30-33(39-29)43(32(40-30)28-8-4-17-38-31(28)36)26-11-9-25(10-12-26)35(37)15-5-16-35/h3-4,6-14,17,22-23H,5,15-16,18-21,37H2,1-2H3,(H2,36,38)
InChIKeyAWSSGFVYCHJQAJ-UHFFFAOYSA-N
XLogP5.37
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one (CID 71138410) is 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)CC1.
What is the InChIKey of 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is AWSSGFVYCHJQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O/c1-23(2)34(44)42-20-18-41(19-21-42)27-7-3-6-24(22-27)29-13-14-30-33(39-29)43(32(40-30)28-8-4-17-38-31(28)36)26-11-9-25(10-12-26)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 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 586.74 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 71138410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).