4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylazepane-1-carboxamide

C25H31ClN6O3 — CID 71492947

IUPAC4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylazepane-1-carboxamide
SMILESCN(C)C(=O)N1CCCC(Oc2nc3nc(-c4ccc(N5CCOCC5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C25H31ClN6O3/c1-30(2)25(33)32-10-3-4-19(9-11-32)35-24-27-21-16-20(26)22(28-23(21)29-24)17-5-7-18(8-6-17)31-12-14-34-15-13-31/h5-8,16,19H,3-4,9-15H2,1-2H3,(H,27,28,29)
InChIKeyHTKFNVRGNYHAFM-UHFFFAOYSA-N
MW499.02 g/mol
LogP4.03
Rot. Bonds4

About 4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylazepane-1-carboxamide

4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylazepane-1-carboxamide (PubChem CID 71492947) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is 4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylazepane-1-carboxamide.

Molecular Properties

Compound Name4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylazepane-1-carboxamide
PubChem CID71492947
Molecular FormulaC25H31ClN6O3
Molecular Weight499.02 g/mol
Exact Mass498.21
IUPAC Name4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylazepane-1-carboxamide
SMILESCN(C)C(=O)N1CCCC(Oc2nc3nc(-c4ccc(N5CCOCC5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C25H31ClN6O3/c1-30(2)25(33)32-10-3-4-19(9-11-32)35-24-27-21-16-20(26)22(28-23(21)29-24)17-5-7-18(8-6-17)31-12-14-34-15-13-31/h5-8,16,19H,3-4,9-15H2,1-2H3,(H,27,28,29)
InChIKeyHTKFNVRGNYHAFM-UHFFFAOYSA-N
XLogP4.03
TPSA86.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylazepane-1-carboxamide?
The IUPAC name of 4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylazepane-1-carboxamide (CID 71492947) is 4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylazepane-1-carboxamide.
What is the SMILES notation for 4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylazepane-1-carboxamide?
The canonical SMILES for 4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylazepane-1-carboxamide is CN(C)C(=O)N1CCCC(Oc2nc3nc(-c4ccc(N5CCOCC5)cc4)c(Cl)cc3[nH]2)CC1.
What is the InChIKey of 4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylazepane-1-carboxamide?
The InChIKey is HTKFNVRGNYHAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-30(2)25(33)32-10-3-4-19(9-11-32)35-24-27-21-16-20(26)22(28-23(21)29-24)17-5-7-18(8-6-17)31-12-14-34-15-13-31/h5-8,16,19H,3-4,9-15H2,1-2H3,(H,27,28,29).
What are the key properties of 4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylazepane-1-carboxamide?
4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylazepane-1-carboxamide has a molecular weight of 499.02 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylazepane-1-carboxamide is sourced from PubChem (CID 71492947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).