N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-quinolin-4-yloxy-1H-benzimidazol-2-amine

C28H27ClN6O — CID 11477532

IUPACN-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-quinolin-4-yloxy-1H-benzimidazol-2-amine
SMILESCN1CCN(Cc2cc(Nc3nc4ccc(Oc5ccnc6ccccc56)cc4[nH]3)ccc2Cl)CC1
InChIInChI=1S/C28H27ClN6O/c1-34-12-14-35(15-13-34)18-19-16-20(6-8-23(19)29)31-28-32-25-9-7-21(17-26(25)33-28)36-27-10-11-30-24-5-3-2-4-22(24)27/h2-11,16-17H,12-15,18H2,1H3,(H2,31,32,33)
InChIKeyNVFBMDKKXKOASI-UHFFFAOYSA-N
MW499.02 g/mol
LogP6.05
Rot. Bonds6

About N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-quinolin-4-yloxy-1H-benzimidazol-2-amine

N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-quinolin-4-yloxy-1H-benzimidazol-2-amine (PubChem CID 11477532) has the molecular formula C28H27ClN6O and a molecular weight of 499.02 g/mol. Its IUPAC name is N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-quinolin-4-yloxy-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-quinolin-4-yloxy-1H-benzimidazol-2-amine
PubChem CID11477532
Molecular FormulaC28H27ClN6O
Molecular Weight499.02 g/mol
Exact Mass498.19
IUPAC NameN-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-quinolin-4-yloxy-1H-benzimidazol-2-amine
SMILESCN1CCN(Cc2cc(Nc3nc4ccc(Oc5ccnc6ccccc56)cc4[nH]3)ccc2Cl)CC1
InChIInChI=1S/C28H27ClN6O/c1-34-12-14-35(15-13-34)18-19-16-20(6-8-23(19)29)31-28-32-25-9-7-21(17-26(25)33-28)36-27-10-11-30-24-5-3-2-4-22(24)27/h2-11,16-17H,12-15,18H2,1H3,(H2,31,32,33)
InChIKeyNVFBMDKKXKOASI-UHFFFAOYSA-N
XLogP6.05
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.02
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-quinolin-4-yloxy-1H-benzimidazol-2-amine?
The IUPAC name of N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-quinolin-4-yloxy-1H-benzimidazol-2-amine (CID 11477532) is N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-quinolin-4-yloxy-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-quinolin-4-yloxy-1H-benzimidazol-2-amine?
The canonical SMILES for N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-quinolin-4-yloxy-1H-benzimidazol-2-amine is CN1CCN(Cc2cc(Nc3nc4ccc(Oc5ccnc6ccccc56)cc4[nH]3)ccc2Cl)CC1.
What is the InChIKey of N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-quinolin-4-yloxy-1H-benzimidazol-2-amine?
The InChIKey is NVFBMDKKXKOASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O/c1-34-12-14-35(15-13-34)18-19-16-20(6-8-23(19)29)31-28-32-25-9-7-21(17-26(25)33-28)36-27-10-11-30-24-5-3-2-4-22(24)27/h2-11,16-17H,12-15,18H2,1H3,(H2,31,32,33).
What are the key properties of N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-quinolin-4-yloxy-1H-benzimidazol-2-amine?
N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-quinolin-4-yloxy-1H-benzimidazol-2-amine has a molecular weight of 499.02 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-quinolin-4-yloxy-1H-benzimidazol-2-amine is sourced from PubChem (CID 11477532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).