[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

C33H33N7O3 — CID 71138627

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
SMILESCC(=O)OC(C)(C)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIInChI=1S/C33H33N7O3/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)
InChIKeyDKADWWCHCFQWRZ-UHFFFAOYSA-N
MW575.67 g/mol
LogP5.35
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

[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 (PubChem CID 71138627) has the molecular formula C33H33N7O3 and a molecular weight of 575.67 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.

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
PubChem CID71138627
Molecular FormulaC33H33N7O3
Molecular Weight575.67 g/mol
Exact Mass575.26
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
SMILESCC(=O)OC(C)(C)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIInChI=1S/C33H33N7O3/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)
InChIKeyDKADWWCHCFQWRZ-UHFFFAOYSA-N
XLogP5.35
TPSA151.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 55.35
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 with MolForge

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Related Compounds

CID 53262401
CID 53262401
CID 71138858
CID 71138858
CID 5329406
CID 5329406
CID 58344912
CID 58344912
CID 58344922
CID 58344922
CID 58344924
CID 58344924
CID 58345032
CID 58345032
CID 58345166
CID 58345166
CID 58345232
CID 58345232
CID 58345313
CID 58345313
CID 67305743
CID 67305743
CID 67312397
CID 67312397

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?
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 (CID 71138627) 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.
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?
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 is CC(=O)OC(C)(C)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1.
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?
The InChIKey is DKADWWCHCFQWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O3/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).
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?
[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 has a molecular weight of 575.67 g/mol, XLogP of 5.35, 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 is sourced from PubChem (CID 71138627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).