N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide

C28H30N6O2S — CID 170711044

About N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide

N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide (PubChem CID 170711044) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide.

Molecular Properties

• Compound Name: N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
• PubChem CID: 170711044
• Molecular Formula: C28H30N6O2S
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
• SMILES: CCC(C(=O)Nc1cc(NC2C=NC2)ccc1C)n1cccc2nc(SCc3ccc(OC)cc3)nc1-2
• InChI: InChI=1S/C28H30N6O2S/c1-4-25(27(35)31-24-14-20(10-7-18(24)2)30-21-15-29-16-21)34-13-5-6-23-26(34)33-28(32-23)37-17-19-8-11-22(36-3)12-9-19/h5-15,21,25,30H,4,16-17H2,1-3H3,(H,31,35)
• InChIKey: MFNANUVHOHGUFK-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide?

The IUPAC name of N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide (CID 170711044) is N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide.

What is the SMILES notation for N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide?

The canonical SMILES for N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide is CCC(C(=O)Nc1cc(NC2C=NC2)ccc1C)n1cccc2nc(SCc3ccc(OC)cc3)nc1-2.

What is the InChIKey of N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide?

The InChIKey is MFNANUVHOHGUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-4-25(27(35)31-24-14-20(10-7-18(24)2)30-21-15-29-16-21)34-13-5-6-23-26(34)33-28(32-23)37-17-19-8-11-22(36-3)12-9-19/h5-15,21,25,30H,4,16-17H2,1-3H3,(H,31,35).

What are the key properties of N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide?

N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide has a molecular weight of 514.66 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide is sourced from PubChem (CID 170711044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).