5-(6-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C56H65ClN12O6 — CID 159438506

IUPAC5-(6-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(N)ncc1C1CCN(C)CC1.COc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ncc1C1CCN(C)CC1.N#Cc1cc(-c2cc(Cl)ncn2)ccc1OC1CCOCC1
InChIInChI=1S/C28H32N6O3.C16H14ClN3O2.C12H19N3O/c1-34-9-5-19(6-10-34)23-17-30-28(15-26(23)35-2)33-27-14-24(31-18-32-27)20-3-4-25(21(13-20)16-29)37-22-7-11-36-12-8-22;17-16-8-14(19-10-20-16)11-1-2-15(12(7-11)9-18)22-13-3-5-21-6-4-13;1-15-5-3-9(4-6-15)10-8-14-12(13)7-11(10)16-2/h3-4,13-15,17-19,22H,5-12H2,1-2H3,(H,30,31,32,33);1-2,7-8,10,13H,3-6H2;7-9H,3-6H2,1-2H3,(H2,13,14)
InChIKeyLRWLFYUBSFQMOL-UHFFFAOYSA-N
MW1037.67 g/mol
LogP9.24
Rot. Bonds12

About 5-(6-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-(6-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 159438506) has the molecular formula C56H65ClN12O6 and a molecular weight of 1037.67 g/mol. Its IUPAC name is 5-(6-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-(6-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID159438506
Molecular FormulaC56H65ClN12O6
Molecular Weight1037.67 g/mol
Exact Mass1036.48
IUPAC Name5-(6-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(N)ncc1C1CCN(C)CC1.COc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ncc1C1CCN(C)CC1.N#Cc1cc(-c2cc(Cl)ncn2)ccc1OC1CCOCC1
InChIInChI=1S/C28H32N6O3.C16H14ClN3O2.C12H19N3O/c1-34-9-5-19(6-10-34)23-17-30-28(15-26(23)35-2)33-27-14-24(31-18-32-27)20-3-4-25(21(13-20)16-29)37-22-7-11-36-12-8-22;17-16-8-14(19-10-20-16)11-1-2-15(12(7-11)9-18)22-13-3-5-21-6-4-13;1-15-5-3-9(4-6-15)10-8-14-12(13)7-11(10)16-2/h3-4,13-15,17-19,22H,5-12H2,1-2H3,(H,30,31,32,33);1-2,7-8,10,13H,3-6H2;7-9H,3-6H2,1-2H3,(H2,13,14)
InChIKeyLRWLFYUBSFQMOL-UHFFFAOYSA-N
XLogP9.24
TPSA224.83 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.67
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 5-(6-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Oxan-4-yloxy)-5-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-ylamino)-4-pyridinyl]benzonitrile
CID 71295092
2-(Oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile
CID 71295113
2-(Oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile
CID 71295205
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
US11440899, Example 28
CID 138561934
US11440899, Example 27
CID 138562139
US11440899, Example 17
CID 138561986
US11440899, Example 15
CID 138561995
US11440899, Example 18
CID 138562028
US11440899, Example 33
CID 138562036
US11440899, Example 19
CID 138562053
US11440899, Example 36
CID 138562105

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-(6-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 159438506) is 5-(6-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-(6-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-(6-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1cc(N)ncc1C1CCN(C)CC1.COc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ncc1C1CCN(C)CC1.N#Cc1cc(-c2cc(Cl)ncn2)ccc1OC1CCOCC1.
What is the InChIKey of 5-(6-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is LRWLFYUBSFQMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3.C16H14ClN3O2.C12H19N3O/c1-34-9-5-19(6-10-34)23-17-30-28(15-26(23)35-2)33-27-14-24(31-18-32-27)20-3-4-25(21(13-20)16-29)37-22-7-11-36-12-8-22;17-16-8-14(19-10-20-16)11-1-2-15(12(7-11)9-18)22-13-3-5-21-6-4-13;1-15-5-3-9(4-6-15)10-8-14-12(13)7-11(10)16-2/h3-4,13-15,17-19,22H,5-12H2,1-2H3,(H,30,31,32,33);1-2,7-8,10,13H,3-6H2;7-9H,3-6H2,1-2H3,(H2,13,14).
What are the key properties of 5-(6-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-(6-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1037.67 g/mol, XLogP of 9.24, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;4-methoxy-5-(1-methylpiperidin-4-yl)pyridin-2-amine;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 159438506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).