[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate

C33H32ClN7O3 — CID 89309584

IUPAC[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(NCl)CCC5)cc4)c3n2)c1
InChIInChI=1S/C33H32ClN7O3/c1-20(42)44-32(2,3)31(43)37-23-8-4-7-21(19-23)26-14-15-27-30(38-26)41(29(39-27)25-9-5-18-36-28(25)35)24-12-10-22(11-13-24)33(40-34)16-6-17-33/h4-5,7-15,18-19,40H,6,16-17H2,1-3H3,(H2,35,36)(H,37,43)
InChIKeyVGTRSFPNCMUZGL-UHFFFAOYSA-N
MW610.12 g/mol
LogP6.13
Rot. Bonds8

About [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate

[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 89309584) has the molecular formula C33H32ClN7O3 and a molecular weight of 610.12 g/mol. Its IUPAC name is [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID89309584
Molecular FormulaC33H32ClN7O3
Molecular Weight610.12 g/mol
Exact Mass609.23
IUPAC Name[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(NCl)CCC5)cc4)c3n2)c1
InChIInChI=1S/C33H32ClN7O3/c1-20(42)44-32(2,3)31(43)37-23-8-4-7-21(19-23)26-14-15-27-30(38-26)41(29(39-27)25-9-5-18-36-28(25)35)24-12-10-22(11-13-24)33(40-34)16-6-17-33/h4-5,7-15,18-19,40H,6,16-17H2,1-3H3,(H2,35,36)(H,37,43)
InChIKeyVGTRSFPNCMUZGL-UHFFFAOYSA-N
XLogP6.13
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.12
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate (CID 89309584) is [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(NCl)CCC5)cc4)c3n2)c1.
What is the InChIKey of [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is VGTRSFPNCMUZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN7O3/c1-20(42)44-32(2,3)31(43)37-23-8-4-7-21(19-23)26-14-15-27-30(38-26)41(29(39-27)25-9-5-18-36-28(25)35)24-12-10-22(11-13-24)33(40-34)16-6-17-33/h4-5,7-15,18-19,40H,6,16-17H2,1-3H3,(H2,35,36)(H,37,43).
What are the key properties of [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 610.12 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 89309584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).