N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carboxamide

C33H32ClN7O2 — CID 89309587

IUPACN-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carboxamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(NC(=O)C4CCOCC4)c3)nc2n1-c1ccc(C2(NCl)CCC2)cc1
InChIInChI=1S/C33H32ClN7O2/c34-40-33(15-3-16-33)23-7-9-25(10-8-23)41-30(26-6-2-17-36-29(26)35)39-28-12-11-27(38-31(28)41)22-4-1-5-24(20-22)37-32(42)21-13-18-43-19-14-21/h1-2,4-12,17,20-21,40H,3,13-16,18-19H2,(H2,35,36)(H,37,42)
InChIKeyKFQGYGDMIBKGOO-UHFFFAOYSA-N
MW594.12 g/mol
LogP6.22
Rot. Bonds7

About N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carboxamide

N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carboxamide (PubChem CID 89309587) has the molecular formula C33H32ClN7O2 and a molecular weight of 594.12 g/mol. Its IUPAC name is N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carboxamide
PubChem CID89309587
Molecular FormulaC33H32ClN7O2
Molecular Weight594.12 g/mol
Exact Mass593.23
IUPAC NameN-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carboxamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(NC(=O)C4CCOCC4)c3)nc2n1-c1ccc(C2(NCl)CCC2)cc1
InChIInChI=1S/C33H32ClN7O2/c34-40-33(15-3-16-33)23-7-9-25(10-8-23)41-30(26-6-2-17-36-29(26)35)39-28-12-11-27(38-31(28)41)22-4-1-5-24(20-22)37-32(42)21-13-18-43-19-14-21/h1-2,4-12,17,20-21,40H,3,13-16,18-19H2,(H2,35,36)(H,37,42)
InChIKeyKFQGYGDMIBKGOO-UHFFFAOYSA-N
XLogP6.22
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.12
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carboxamide?
The IUPAC name of N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carboxamide (CID 89309587) is N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carboxamide?
The canonical SMILES for N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carboxamide is Nc1ncccc1-c1nc2ccc(-c3cccc(NC(=O)C4CCOCC4)c3)nc2n1-c1ccc(C2(NCl)CCC2)cc1.
What is the InChIKey of N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carboxamide?
The InChIKey is KFQGYGDMIBKGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN7O2/c34-40-33(15-3-16-33)23-7-9-25(10-8-23)41-30(26-6-2-17-36-29(26)35)39-28-12-11-27(38-31(28)41)22-4-1-5-24(20-22)37-32(42)21-13-18-43-19-14-21/h1-2,4-12,17,20-21,40H,3,13-16,18-19H2,(H2,35,36)(H,37,42).
What are the key properties of N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carboxamide?
N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carboxamide has a molecular weight of 594.12 g/mol, XLogP of 6.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-amino-3-pyridinyl)-3-[4-[1-(chloroamino)cyclobutyl]phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 89309587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).