2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile

C37H40ClN5O4 — CID 170697186

IUPAC2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3C#N)c2Cl)ccc1CNC1CCOCC1
InChIInChI=1S/C37H40ClN5O4/c1-44-34-20-24(6-7-25(34)22-41-27-11-16-46-17-12-27)36-35(38)31(10-15-40-36)29-4-3-5-30(32(29)21-39)33-9-8-26(37(43-33)45-2)23-42-28-13-18-47-19-14-28/h3-10,15,20,27-28,41-42H,11-14,16-19,22-23H2,1-2H3
InChIKeyCPKUYPDXVQDVHJ-UHFFFAOYSA-N
MW654.21 g/mol
LogP6.56
Rot. Bonds11

About 2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile

2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile (PubChem CID 170697186) has the molecular formula C37H40ClN5O4 and a molecular weight of 654.21 g/mol. Its IUPAC name is 2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile
PubChem CID170697186
Molecular FormulaC37H40ClN5O4
Molecular Weight654.21 g/mol
Exact Mass653.28
IUPAC Name2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3C#N)c2Cl)ccc1CNC1CCOCC1
InChIInChI=1S/C37H40ClN5O4/c1-44-34-20-24(6-7-25(34)22-41-27-11-16-46-17-12-27)36-35(38)31(10-15-40-36)29-4-3-5-30(32(29)21-39)33-9-8-26(37(43-33)45-2)23-42-28-13-18-47-19-14-28/h3-10,15,20,27-28,41-42H,11-14,16-19,22-23H2,1-2H3
InChIKeyCPKUYPDXVQDVHJ-UHFFFAOYSA-N
XLogP6.56
TPSA110.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.21
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

N-[[4-[4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methyl]oxan-4-amine
CID 170696194
N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]oxan-4-amine
CID 170696478
N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-oxaspiro[3.3]heptan-6-ylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-oxaspiro[3.3]heptan-6-amine
CID 170697375
4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-methyl-2-oxopiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-1-methylpiperidin-2-one
CID 170696875
1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 170697735
2-[3-chloro-2-[3-methoxy-4-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]benzonitrile
CID 170696159
1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone
CID 170696313
1-[(3R)-3-[[4-[4-[3-[5-[[[(3S)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone
CID 170697506
2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(5-oxo-6-azaspiro[3.4]octan-2-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-6-azaspiro[3.4]octan-5-one
CID 170696661
2-[[6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-7-oxa-2-azaspiro[3.5]nonane
CID 170696468
2-[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[(oxan-4-ylamino)methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 170697713
(5S)-5-[[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697399

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile?
The IUPAC name of 2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile (CID 170697186) is 2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCOCC5)c(OC)n4)c3C#N)c2Cl)ccc1CNC1CCOCC1.
What is the InChIKey of 2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile?
The InChIKey is CPKUYPDXVQDVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN5O4/c1-44-34-20-24(6-7-25(34)22-41-27-11-16-46-17-12-27)36-35(38)31(10-15-40-36)29-4-3-5-30(32(29)21-39)33-9-8-26(37(43-33)45-2)23-42-28-13-18-47-19-14-28/h3-10,15,20,27-28,41-42H,11-14,16-19,22-23H2,1-2H3.
What are the key properties of 2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile?
2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile has a molecular weight of 654.21 g/mol, XLogP of 6.56, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-[3-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-4-pyridinyl]-6-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 170697186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).