5-[2-[[6-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C27H28N6O3 — CID 90332045

IUPAC5-[2-[[6-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1C1=CCNCC1
InChIInChI=1S/C27H28N6O3/c1-34-26-22(18-6-11-29-12-7-18)3-5-25(32-26)33-27-30-13-8-23(31-27)19-2-4-24(20(16-19)17-28)36-21-9-14-35-15-10-21/h2-6,8,13,16,21,29H,7,9-12,14-15H2,1H3,(H,30,31,32,33)
InChIKeySLCMXEFQPWEZOR-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.10
Rot. Bonds7

About 5-[2-[[6-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[[6-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 90332045) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 5-[2-[[6-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[[6-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID90332045
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name5-[2-[[6-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1C1=CCNCC1
InChIInChI=1S/C27H28N6O3/c1-34-26-22(18-6-11-29-12-7-18)3-5-25(32-26)33-27-30-13-8-23(31-27)19-2-4-24(20(16-19)17-28)36-21-9-14-35-15-10-21/h2-6,8,13,16,21,29H,7,9-12,14-15H2,1H3,(H,30,31,32,33)
InChIKeySLCMXEFQPWEZOR-UHFFFAOYSA-N
XLogP4.10
TPSA114.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[2-[[6-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

6-Ethyl-5-{3-[2-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149549
4-[(4-Methoxypyrimidin-2-Yl)amino]-2-[(3-Methylbut-2-En-1-Yl)oxy]benzonitrile
CID 16074556
4-[2-(4-Cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 488789
4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478571
4-[[4-[4-[(E)-2-cyanovinyl]-2-methyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478572
3-{2-Methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzonitrile
CID 11660493
2-Amino-6-(4-methoxyphenyl)-5-methyl-4-pyridin-3-ylpyridine-3-carbonitrile
CID 934596
6-Ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 118753247
6-Ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine
CID 118753249
5-[3-(3,4-Dimethoxy-5-pyridin-4-ylphenyl)prop-1-ynyl]-6-ethylpyrimidine-2,4-diamine
CID 124081248
6-(2-Methoxyphenyl)-N~4~,N~4~-Bis[(Pyridin-2-Yl)methyl]pyrimidine-2,4-Diamine
CID 124220260
5-(2-((4-Morpholinophenyl)amino)pyrimidin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 51049969

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[6-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[[6-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 90332045) is 5-[2-[[6-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[[6-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[[6-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1nc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1C1=CCNCC1.
What is the InChIKey of 5-[2-[[6-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is SLCMXEFQPWEZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-34-26-22(18-6-11-29-12-7-18)3-5-25(32-26)33-27-30-13-8-23(31-27)19-2-4-24(20(16-19)17-28)36-21-9-14-35-15-10-21/h2-6,8,13,16,21,29H,7,9-12,14-15H2,1H3,(H,30,31,32,33).
What are the key properties of 5-[2-[[6-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[[6-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 484.56 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[6-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 90332045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).