4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile

C31H27N5 — CID 23438245

IUPAC4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile
SMILESCc1ccc(Nc2c(C#N)cnc3cc(-c4cccc(CNCc5ccncc5)c4)ccc23)c(C)c1
InChIInChI=1S/C31H27N5/c1-21-6-9-29(22(2)14-21)36-31-27(17-32)20-35-30-16-26(7-8-28(30)31)25-5-3-4-24(15-25)19-34-18-23-10-12-33-13-11-23/h3-16,20,34H,18-19H2,1-2H3,(H,35,36)
InChIKeyFXPJTWCQNNEVSQ-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.82
Rot. Bonds7

About 4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile

4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile (PubChem CID 23438245) has the molecular formula C31H27N5 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile
PubChem CID23438245
Molecular FormulaC31H27N5
Molecular Weight469.59 g/mol
Exact Mass469.23
IUPAC Name4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile
SMILESCc1ccc(Nc2c(C#N)cnc3cc(-c4cccc(CNCc5ccncc5)c4)ccc23)c(C)c1
InChIInChI=1S/C31H27N5/c1-21-6-9-29(22(2)14-21)36-31-27(17-32)20-35-30-16-26(7-8-28(30)31)25-5-3-4-24(15-25)19-34-18-23-10-12-33-13-11-23/h3-16,20,34H,18-19H2,1-2H3,(H,35,36)
InChIKeyFXPJTWCQNNEVSQ-UHFFFAOYSA-N
XLogP6.82
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile (CID 23438245) is 4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile is Cc1ccc(Nc2c(C#N)cnc3cc(-c4cccc(CNCc5ccncc5)c4)ccc23)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile?
The InChIKey is FXPJTWCQNNEVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5/c1-21-6-9-29(22(2)14-21)36-31-27(17-32)20-35-30-16-26(7-8-28(30)31)25-5-3-4-24(15-25)19-34-18-23-10-12-33-13-11-23/h3-16,20,34H,18-19H2,1-2H3,(H,35,36).
What are the key properties of 4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile?
4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile has a molecular weight of 469.59 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylanilino)-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).