4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide

C26H26Cl2N6O3 — CID 11156969

About 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 11156969) has the molecular formula C26H26Cl2N6O3 and a molecular weight of 541.44 g/mol. Its IUPAC name is 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 11156969
• Molecular Formula: C26H26Cl2N6O3
• Molecular Weight: 541.44 g/mol
• Exact Mass: 540.14
• IUPAC Name: 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2cc(Cl)c3oc(Nc4ccc(Cl)c(CN5CCN(C)CC5)c4)nc3c2)ccn1
• InChI: InChI=1S/C26H26Cl2N6O3/c1-29-25(35)23-13-18(5-6-30-23)36-19-12-21(28)24-22(14-19)32-26(37-24)31-17-3-4-20(27)16(11-17)15-34-9-7-33(2)8-10-34/h3-6,11-14H,7-10,15H2,1-2H3,(H,29,35)(H,31,32)
• InChIKey: ABWJVVCPMHFSTN-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 95.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (CID 11156969) is 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cc(Cl)c3oc(Nc4ccc(Cl)c(CN5CCN(C)CC5)c4)nc3c2)ccn1.

What is the InChIKey of 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?

The InChIKey is ABWJVVCPMHFSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O3/c1-29-25(35)23-13-18(5-6-30-23)36-19-12-21(28)24-22(14-19)32-26(37-24)31-17-3-4-20(27)16(11-17)15-34-9-7-33(2)8-10-34/h3-6,11-14H,7-10,15H2,1-2H3,(H,29,35)(H,31,32).

What are the key properties of 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?

4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 541.44 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-chloro-2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11156969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).