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

C25H21Cl2N5O — CID 45486634

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN(C)C)cn4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C25H21Cl2N5O/c1-32(2)14-15-4-7-21(29-12-15)16-5-6-18-22(8-16)30-13-17(11-28)25(18)31-23-10-24(33-3)20(27)9-19(23)26/h4-10,12-13H,14H2,1-3H3,(H,30,31)
InChIKeyKEMNIGJOLIAPFZ-UHFFFAOYSA-N
MW478.38 g/mol
LogP6.29
Rot. Bonds6

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

4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile (PubChem CID 45486634) has the molecular formula C25H21Cl2N5O and a molecular weight of 478.38 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile
PubChem CID45486634
Molecular FormulaC25H21Cl2N5O
Molecular Weight478.38 g/mol
Exact Mass477.11
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN(C)C)cn4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C25H21Cl2N5O/c1-32(2)14-15-4-7-21(29-12-15)16-5-6-18-22(8-16)30-13-17(11-28)25(18)31-23-10-24(33-3)20(27)9-19(23)26/h4-10,12-13H,14H2,1-3H3,(H,30,31)
InChIKeyKEMNIGJOLIAPFZ-UHFFFAOYSA-N
XLogP6.29
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.38
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile (CID 45486634) is 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN(C)C)cn4)ccc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile?
The InChIKey is KEMNIGJOLIAPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O/c1-32(2)14-15-4-7-21(29-12-15)16-5-6-18-22(8-16)30-13-17(11-28)25(18)31-23-10-24(33-3)20(27)9-19(23)26/h4-10,12-13H,14H2,1-3H3,(H,30,31).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile has a molecular weight of 478.38 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(dimethylamino)methyl]-2-pyridinyl]quinoline-3-carbonitrile is sourced from PubChem (CID 45486634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).