[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid

C34H33N7O4 — CID 71138823

IUPAC[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(NC(=O)C4CCOCC4)c3)nc2n1-c1ccc(C2(NC(=O)O)CCC2)cc1
InChIInChI=1S/C34H33N7O4/c35-29-26(6-2-17-36-29)30-39-28-12-11-27(22-4-1-5-24(20-22)37-32(42)21-13-18-45-19-14-21)38-31(28)41(30)25-9-7-23(8-10-25)34(15-3-16-34)40-33(43)44/h1-2,4-12,17,20-21,40H,3,13-16,18-19H2,(H2,35,36)(H,37,42)(H,43,44)
InChIKeyZDVQRMIMKMCVNY-UHFFFAOYSA-N
MW603.68 g/mol
LogP5.74
Rot. Bonds7

About [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid

[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 71138823) has the molecular formula C34H33N7O4 and a molecular weight of 603.68 g/mol. Its IUPAC name is [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid
PubChem CID71138823
Molecular FormulaC34H33N7O4
Molecular Weight603.68 g/mol
Exact Mass603.26
IUPAC Name[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(NC(=O)C4CCOCC4)c3)nc2n1-c1ccc(C2(NC(=O)O)CCC2)cc1
InChIInChI=1S/C34H33N7O4/c35-29-26(6-2-17-36-29)30-39-28-12-11-27(22-4-1-5-24(20-22)37-32(42)21-13-18-45-19-14-21)38-31(28)41(30)25-9-7-23(8-10-25)34(15-3-16-34)40-33(43)44/h1-2,4-12,17,20-21,40H,3,13-16,18-19H2,(H2,35,36)(H,37,42)(H,43,44)
InChIKeyZDVQRMIMKMCVNY-UHFFFAOYSA-N
XLogP5.74
TPSA157.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid (CID 71138823) is [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid is Nc1ncccc1-c1nc2ccc(-c3cccc(NC(=O)C4CCOCC4)c3)nc2n1-c1ccc(C2(NC(=O)O)CCC2)cc1.
What is the InChIKey of [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is ZDVQRMIMKMCVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O4/c35-29-26(6-2-17-36-29)30-39-28-12-11-27(22-4-1-5-24(20-22)37-32(42)21-13-18-45-19-14-21)38-31(28)41(30)25-9-7-23(8-10-25)34(15-3-16-34)40-33(43)44/h1-2,4-12,17,20-21,40H,3,13-16,18-19H2,(H2,35,36)(H,37,42)(H,43,44).
What are the key properties of [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid?
[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 603.68 g/mol, XLogP of 5.74, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 71138823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).