4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile

C28H29Cl2N7O2 — CID 23438194

IUPAC4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4cnc(CN5CCN(C)CC5)n4C)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C28H29Cl2N7O2/c1-35-5-7-37(8-6-35)16-27-33-15-24(36(27)2)19-9-22-18(10-25(19)38-3)28(17(13-31)14-32-22)34-23-12-26(39-4)21(30)11-20(23)29/h9-12,14-15H,5-8,16H2,1-4H3,(H,32,34)
InChIKeyUONWVNLEBIHIRB-UHFFFAOYSA-N
MW566.49 g/mol
LogP5.32
Rot. Bonds7

About 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile (PubChem CID 23438194) has the molecular formula C28H29Cl2N7O2 and a molecular weight of 566.49 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile
PubChem CID23438194
Molecular FormulaC28H29Cl2N7O2
Molecular Weight566.49 g/mol
Exact Mass565.18
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4cnc(CN5CCN(C)CC5)n4C)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C28H29Cl2N7O2/c1-35-5-7-37(8-6-35)16-27-33-15-24(36(27)2)19-9-22-18(10-25(19)38-3)28(17(13-31)14-32-22)34-23-12-26(39-4)21(30)11-20(23)29/h9-12,14-15H,5-8,16H2,1-4H3,(H,32,34)
InChIKeyUONWVNLEBIHIRB-UHFFFAOYSA-N
XLogP5.32
TPSA91.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile (CID 23438194) is 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(-c4cnc(CN5CCN(C)CC5)n4C)c(OC)cc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile?
The InChIKey is UONWVNLEBIHIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N7O2/c1-35-5-7-37(8-6-35)16-27-33-15-24(36(27)2)19-9-22-18(10-25(19)38-3)28(17(13-31)14-32-22)34-23-12-26(39-4)21(30)11-20(23)29/h9-12,14-15H,5-8,16H2,1-4H3,(H,32,34).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile has a molecular weight of 566.49 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).