3-methyl-2-(4-methyl-2-pyridinyl)-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinoline-8-carbonitrile

C52H48N12O2 — CID 67507943

IUPAC3-methyl-2-(4-methyl-2-pyridinyl)-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinoline-8-carbonitrile
SMILESCc1ccnc(-c2nc3c(C#N)cccc3c(Nc3cncc(N4CCOCC4)c3)c2C)c1.Cc1ccnc(-c2nc3c(C#N)cccc3c(Nc3cncc(N4CCOCC4)c3)c2C)c1
InChIInChI=1S/2C26H24N6O/c2*1-17-6-7-29-23(12-17)25-18(2)24(22-5-3-4-19(14-27)26(22)31-25)30-20-13-21(16-28-15-20)32-8-10-33-11-9-32/h2*3-7,12-13,15-16H,8-11H2,1-2H3,(H,30,31)
InChIKeyPXUVJZXBWPTXHE-UHFFFAOYSA-N
MW873.04 g/mol
LogP9.52
Rot. Bonds8

About 3-methyl-2-(4-methyl-2-pyridinyl)-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinoline-8-carbonitrile

3-methyl-2-(4-methyl-2-pyridinyl)-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinoline-8-carbonitrile (PubChem CID 67507943) has the molecular formula C52H48N12O2 and a molecular weight of 873.04 g/mol. Its IUPAC name is 3-methyl-2-(4-methyl-2-pyridinyl)-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinoline-8-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-(4-methyl-2-pyridinyl)-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinoline-8-carbonitrile
PubChem CID67507943
Molecular FormulaC52H48N12O2
Molecular Weight873.04 g/mol
Exact Mass872.40
IUPAC Name3-methyl-2-(4-methyl-2-pyridinyl)-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinoline-8-carbonitrile
SMILESCc1ccnc(-c2nc3c(C#N)cccc3c(Nc3cncc(N4CCOCC4)c3)c2C)c1.Cc1ccnc(-c2nc3c(C#N)cccc3c(Nc3cncc(N4CCOCC4)c3)c2C)c1
InChIInChI=1S/2C26H24N6O/c2*1-17-6-7-29-23(12-17)25-18(2)24(22-5-3-4-19(14-27)26(22)31-25)30-20-13-21(16-28-15-20)32-8-10-33-11-9-32/h2*3-7,12-13,15-16H,8-11H2,1-2H3,(H,30,31)
InChIKeyPXUVJZXBWPTXHE-UHFFFAOYSA-N
XLogP9.52
TPSA173.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.04
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methyl-2-pyridinyl)-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinoline-8-carbonitrile?
The IUPAC name of 3-methyl-2-(4-methyl-2-pyridinyl)-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinoline-8-carbonitrile (CID 67507943) is 3-methyl-2-(4-methyl-2-pyridinyl)-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinoline-8-carbonitrile.
What is the SMILES notation for 3-methyl-2-(4-methyl-2-pyridinyl)-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinoline-8-carbonitrile?
The canonical SMILES for 3-methyl-2-(4-methyl-2-pyridinyl)-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinoline-8-carbonitrile is Cc1ccnc(-c2nc3c(C#N)cccc3c(Nc3cncc(N4CCOCC4)c3)c2C)c1.Cc1ccnc(-c2nc3c(C#N)cccc3c(Nc3cncc(N4CCOCC4)c3)c2C)c1.
What is the InChIKey of 3-methyl-2-(4-methyl-2-pyridinyl)-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinoline-8-carbonitrile?
The InChIKey is PXUVJZXBWPTXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H24N6O/c2*1-17-6-7-29-23(12-17)25-18(2)24(22-5-3-4-19(14-27)26(22)31-25)30-20-13-21(16-28-15-20)32-8-10-33-11-9-32/h2*3-7,12-13,15-16H,8-11H2,1-2H3,(H,30,31).
What are the key properties of 3-methyl-2-(4-methyl-2-pyridinyl)-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinoline-8-carbonitrile?
3-methyl-2-(4-methyl-2-pyridinyl)-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinoline-8-carbonitrile has a molecular weight of 873.04 g/mol, XLogP of 9.52, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methyl-2-pyridinyl)-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinoline-8-carbonitrile is sourced from PubChem (CID 67507943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).