2-[4-(benzylamino)-3-cyano-6-(4-methylpiperazin-1-yl)quinolin-2-yl]benzamide

C29H28N6O — CID 142681529

IUPAC2-[4-(benzylamino)-3-cyano-6-(4-methylpiperazin-1-yl)quinolin-2-yl]benzamide
SMILESCN1CCN(c2ccc3nc(-c4ccccc4C(N)=O)c(C#N)c(NCc4ccccc4)c3c2)CC1
InChIInChI=1S/C29H28N6O/c1-34-13-15-35(16-14-34)21-11-12-26-24(17-21)27(32-19-20-7-3-2-4-8-20)25(18-30)28(33-26)22-9-5-6-10-23(22)29(31)36/h2-12,17H,13-16,19H2,1H3,(H2,31,36)(H,32,33)
InChIKeyJPLFRHQJRMGXCI-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.24
Rot. Bonds6

About 2-[4-(benzylamino)-3-cyano-6-(4-methylpiperazin-1-yl)quinolin-2-yl]benzamide

2-[4-(benzylamino)-3-cyano-6-(4-methylpiperazin-1-yl)quinolin-2-yl]benzamide (PubChem CID 142681529) has the molecular formula C29H28N6O and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[4-(benzylamino)-3-cyano-6-(4-methylpiperazin-1-yl)quinolin-2-yl]benzamide.

Molecular Properties

Compound Name2-[4-(benzylamino)-3-cyano-6-(4-methylpiperazin-1-yl)quinolin-2-yl]benzamide
PubChem CID142681529
Molecular FormulaC29H28N6O
Molecular Weight476.58 g/mol
Exact Mass476.23
IUPAC Name2-[4-(benzylamino)-3-cyano-6-(4-methylpiperazin-1-yl)quinolin-2-yl]benzamide
SMILESCN1CCN(c2ccc3nc(-c4ccccc4C(N)=O)c(C#N)c(NCc4ccccc4)c3c2)CC1
InChIInChI=1S/C29H28N6O/c1-34-13-15-35(16-14-34)21-11-12-26-24(17-21)27(32-19-20-7-3-2-4-8-20)25(18-30)28(33-26)22-9-5-6-10-23(22)29(31)36/h2-12,17H,13-16,19H2,1H3,(H2,31,36)(H,32,33)
InChIKeyJPLFRHQJRMGXCI-UHFFFAOYSA-N
XLogP4.24
TPSA98.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylamino)-3-cyano-6-(4-methylpiperazin-1-yl)quinolin-2-yl]benzamide?
The IUPAC name of 2-[4-(benzylamino)-3-cyano-6-(4-methylpiperazin-1-yl)quinolin-2-yl]benzamide (CID 142681529) is 2-[4-(benzylamino)-3-cyano-6-(4-methylpiperazin-1-yl)quinolin-2-yl]benzamide.
What is the SMILES notation for 2-[4-(benzylamino)-3-cyano-6-(4-methylpiperazin-1-yl)quinolin-2-yl]benzamide?
The canonical SMILES for 2-[4-(benzylamino)-3-cyano-6-(4-methylpiperazin-1-yl)quinolin-2-yl]benzamide is CN1CCN(c2ccc3nc(-c4ccccc4C(N)=O)c(C#N)c(NCc4ccccc4)c3c2)CC1.
What is the InChIKey of 2-[4-(benzylamino)-3-cyano-6-(4-methylpiperazin-1-yl)quinolin-2-yl]benzamide?
The InChIKey is JPLFRHQJRMGXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O/c1-34-13-15-35(16-14-34)21-11-12-26-24(17-21)27(32-19-20-7-3-2-4-8-20)25(18-30)28(33-26)22-9-5-6-10-23(22)29(31)36/h2-12,17H,13-16,19H2,1H3,(H2,31,36)(H,32,33).
What are the key properties of 2-[4-(benzylamino)-3-cyano-6-(4-methylpiperazin-1-yl)quinolin-2-yl]benzamide?
2-[4-(benzylamino)-3-cyano-6-(4-methylpiperazin-1-yl)quinolin-2-yl]benzamide has a molecular weight of 476.58 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylamino)-3-cyano-6-(4-methylpiperazin-1-yl)quinolin-2-yl]benzamide is sourced from PubChem (CID 142681529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).