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

C38H41N7O5 — CID 71138441

IUPAC[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]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(NC(=O)OC(C)(C)C)CCC5)cc4)c3n2)c1
InChIInChI=1S/C38H41N7O5/c1-23(46)49-37(5,6)34(47)41-26-11-7-10-24(22-26)29-17-18-30-33(42-29)45(32(43-30)28-12-8-21-40-31(28)39)27-15-13-25(14-16-27)38(19-9-20-38)44-35(48)50-36(2,3)4/h7-8,10-18,21-22H,9,19-20H2,1-6H3,(H2,39,40)(H,41,47)(H,44,48)
InChIKeyHRIAGFYYJNPOLO-UHFFFAOYSA-N
MW675.79 g/mol
LogP6.92
Rot. Bonds8

About [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 71138441) has the molecular formula C38H41N7O5 and a molecular weight of 675.79 g/mol. Its IUPAC name is [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID71138441
Molecular FormulaC38H41N7O5
Molecular Weight675.79 g/mol
Exact Mass675.32
IUPAC Name[1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]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(NC(=O)OC(C)(C)C)CCC5)cc4)c3n2)c1
InChIInChI=1S/C38H41N7O5/c1-23(46)49-37(5,6)34(47)41-26-11-7-10-24(22-26)29-17-18-30-33(42-29)45(32(43-30)28-12-8-21-40-31(28)39)27-15-13-25(14-16-27)38(19-9-20-38)44-35(48)50-36(2,3)4/h7-8,10-18,21-22H,9,19-20H2,1-6H3,(H2,39,40)(H,41,47)(H,44,48)
InChIKeyHRIAGFYYJNPOLO-UHFFFAOYSA-N
XLogP6.92
TPSA163.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate (CID 71138441) is [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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(NC(=O)OC(C)(C)C)CCC5)cc4)c3n2)c1.
What is the InChIKey of [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is HRIAGFYYJNPOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N7O5/c1-23(46)49-37(5,6)34(47)41-26-11-7-10-24(22-26)29-17-18-30-33(42-29)45(32(43-30)28-12-8-21-40-31(28)39)27-15-13-25(14-16-27)38(19-9-20-38)44-35(48)50-36(2,3)4/h7-8,10-18,21-22H,9,19-20H2,1-6H3,(H2,39,40)(H,41,47)(H,44,48).
What are the key properties of [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 675.79 g/mol, XLogP of 6.92, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 71138441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).