N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxy-1H-benzimidazol-2-amine

C30H31ClN6O3 — CID 11307497

IUPACN-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxy-1H-benzimidazol-2-amine
SMILESCOc1cc2nccc(Oc3ccc4nc(Nc5ccc(Cl)c(CN6CCN(C)CC6)c5)[nH]c4c3)c2cc1OC
InChIInChI=1S/C30H31ClN6O3/c1-36-10-12-37(13-11-36)18-19-14-20(4-6-23(19)31)33-30-34-24-7-5-21(15-26(24)35-30)40-27-8-9-32-25-17-29(39-3)28(38-2)16-22(25)27/h4-9,14-17H,10-13,18H2,1-3H3,(H2,33,34,35)
InChIKeyGZXULZRBYRVYLK-UHFFFAOYSA-N
MW559.07 g/mol
LogP6.07
Rot. Bonds8

About N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxy-1H-benzimidazol-2-amine

N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxy-1H-benzimidazol-2-amine (PubChem CID 11307497) has the molecular formula C30H31ClN6O3 and a molecular weight of 559.07 g/mol. Its IUPAC name is N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxy-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxy-1H-benzimidazol-2-amine
PubChem CID11307497
Molecular FormulaC30H31ClN6O3
Molecular Weight559.07 g/mol
Exact Mass558.21
IUPAC NameN-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxy-1H-benzimidazol-2-amine
SMILESCOc1cc2nccc(Oc3ccc4nc(Nc5ccc(Cl)c(CN6CCN(C)CC6)c5)[nH]c4c3)c2cc1OC
InChIInChI=1S/C30H31ClN6O3/c1-36-10-12-37(13-11-36)18-19-14-20(4-6-23(19)31)33-30-34-24-7-5-21(15-26(24)35-30)40-27-8-9-32-25-17-29(39-3)28(38-2)16-22(25)27/h4-9,14-17H,10-13,18H2,1-3H3,(H2,33,34,35)
InChIKeyGZXULZRBYRVYLK-UHFFFAOYSA-N
XLogP6.07
TPSA87.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.07
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxy-1H-benzimidazol-2-amine?
The IUPAC name of N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxy-1H-benzimidazol-2-amine (CID 11307497) is N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxy-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxy-1H-benzimidazol-2-amine?
The canonical SMILES for N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxy-1H-benzimidazol-2-amine is COc1cc2nccc(Oc3ccc4nc(Nc5ccc(Cl)c(CN6CCN(C)CC6)c5)[nH]c4c3)c2cc1OC.
What is the InChIKey of N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxy-1H-benzimidazol-2-amine?
The InChIKey is GZXULZRBYRVYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O3/c1-36-10-12-37(13-11-36)18-19-14-20(4-6-23(19)31)33-30-34-24-7-5-21(15-26(24)35-30)40-27-8-9-32-25-17-29(39-3)28(38-2)16-22(25)27/h4-9,14-17H,10-13,18H2,1-3H3,(H2,33,34,35).
What are the key properties of N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxy-1H-benzimidazol-2-amine?
N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxy-1H-benzimidazol-2-amine has a molecular weight of 559.07 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-(6,7-dimethoxyquinolin-4-yl)oxy-1H-benzimidazol-2-amine is sourced from PubChem (CID 11307497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).