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

C28H26Cl2N6O — CID 23438122

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cn4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C28H26Cl2N6O/c1-35-7-9-36(10-8-35)17-18-3-6-24(32-15-18)19-4-5-21-25(11-19)33-16-20(14-31)28(21)34-26-13-27(37-2)23(30)12-22(26)29/h3-6,11-13,15-16H,7-10,17H2,1-2H3,(H,33,34)
InChIKeyXRDHKNJEMDHMPU-UHFFFAOYSA-N
MW533.46 g/mol
LogP5.97
Rot. Bonds6

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

4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile (PubChem CID 23438122) has the molecular formula C28H26Cl2N6O and a molecular weight of 533.46 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
PubChem CID23438122
Molecular FormulaC28H26Cl2N6O
Molecular Weight533.46 g/mol
Exact Mass532.15
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cn4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C28H26Cl2N6O/c1-35-7-9-36(10-8-35)17-18-3-6-24(32-15-18)19-4-5-21-25(11-19)33-16-20(14-31)28(21)34-26-13-27(37-2)23(30)12-22(26)29/h3-6,11-13,15-16H,7-10,17H2,1-2H3,(H,33,34)
InChIKeyXRDHKNJEMDHMPU-UHFFFAOYSA-N
XLogP5.97
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.46
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile (CID 23438122) is 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cn4)ccc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile?
The InChIKey is XRDHKNJEMDHMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N6O/c1-35-7-9-36(10-8-35)17-18-3-6-24(32-15-18)19-4-5-21-25(11-19)33-16-20(14-31)28(21)34-26-13-27(37-2)23(30)12-22(26)29/h3-6,11-13,15-16H,7-10,17H2,1-2H3,(H,33,34).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile has a molecular weight of 533.46 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).