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

C33H34ClN7O3 — CID 71138626

IUPAC[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;hydrochloride
SMILESCC(=O)OC(C)(C)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Cl
InChIInChI=1S/C33H33N7O3.ClH/c1-20(41)43-32(2,3)31(42)37-23-8-4-7-21(19-23)26-14-15-27-30(38-26)40(29(39-27)25-9-5-18-36-28(25)34)24-12-10-22(11-13-24)33(35)16-6-17-33;/h4-5,7-15,18-19H,6,16-17,35H2,1-3H3,(H2,34,36)(H,37,42);1H
InChIKeyITVOPBBUIIGHJS-UHFFFAOYSA-N
MW612.13 g/mol
LogP5.77
Rot. Bonds7

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

[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;hydrochloride (PubChem CID 71138626) has the molecular formula C33H34ClN7O3 and a molecular weight of 612.13 g/mol. Its IUPAC name is [1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;hydrochloride
PubChem CID71138626
Molecular FormulaC33H34ClN7O3
Molecular Weight612.13 g/mol
Exact Mass611.24
IUPAC Name[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;hydrochloride
SMILESCC(=O)OC(C)(C)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Cl
InChIInChI=1S/C33H33N7O3.ClH/c1-20(41)43-32(2,3)31(42)37-23-8-4-7-21(19-23)26-14-15-27-30(38-26)40(29(39-27)25-9-5-18-36-28(25)34)24-12-10-22(11-13-24)33(35)16-6-17-33;/h4-5,7-15,18-19H,6,16-17,35H2,1-3H3,(H2,34,36)(H,37,42);1H
InChIKeyITVOPBBUIIGHJS-UHFFFAOYSA-N
XLogP5.77
TPSA151.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.13
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;hydrochloride?
The IUPAC name of [1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;hydrochloride (CID 71138626) is [1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;hydrochloride.
What is the SMILES notation for [1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;hydrochloride?
The canonical SMILES for [1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;hydrochloride is CC(=O)OC(C)(C)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.Cl.
What is the InChIKey of [1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;hydrochloride?
The InChIKey is ITVOPBBUIIGHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O3.ClH/c1-20(41)43-32(2,3)31(42)37-23-8-4-7-21(19-23)26-14-15-27-30(38-26)40(29(39-27)25-9-5-18-36-28(25)34)24-12-10-22(11-13-24)33(35)16-6-17-33;/h4-5,7-15,18-19H,6,16-17,35H2,1-3H3,(H2,34,36)(H,37,42);1H.
What are the key properties of [1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;hydrochloride?
[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;hydrochloride has a molecular weight of 612.13 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]anilino]-2-methyl-1-oxopropan-2-yl] acetate;hydrochloride is sourced from PubChem (CID 71138626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).