5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C110H126N26O12 — CID 158997070

IUPAC5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)cnc1C1CCN(C)CC1.COc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)cnc1N1CCN(C)CC1.COc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ncc1C1CCN(C)CC1.COc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ncc1N1CCN(C)CC1
InChIInChI=1S/2C28H32N6O3.2C27H31N7O3/c1-34-9-5-19(6-10-34)28-26(35-2)14-22(17-30-28)33-27-15-24(31-18-32-27)20-3-4-25(21(13-20)16-29)37-23-7-11-36-12-8-23;1-34-9-5-19(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;1-33-7-9-34(10-8-33)27-25(35-2)14-21(17-29-27)32-26-15-23(30-18-31-26)19-3-4-24(20(13-19)16-28)37-22-5-11-36-12-6-22;1-33-7-9-34(10-8-33)23-17-29-27(15-25(23)35-2)32-26-14-22(30-18-31-26)19-3-4-24(20(13-19)16-28)37-21-5-11-36-12-6-21/h3-4,13-15,17-19,23H,5-12H2,1-2H3,(H,31,32,33);3-4,13-15,17-19,22H,5-12H2,1-2H3,(H,30,31,32,33);3-4,13-15,17-18,22H,5-12H2,1-2H3,(H,30,31,32);3-4,13-15,17-18,21H,5-12H2,1-2H3,(H,29,30,31,32)
InChIKeyJQWFCMPAJDURJZ-UHFFFAOYSA-N
MW2004.39 g/mol
LogP16.00
Rot. Bonds28

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

5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158997070) has the molecular formula C110H126N26O12 and a molecular weight of 2004.39 g/mol. Its IUPAC name is 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID158997070
Molecular FormulaC110H126N26O12
Molecular Weight2004.39 g/mol
Exact Mass2003.00
IUPAC Name5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)cnc1C1CCN(C)CC1.COc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)cnc1N1CCN(C)CC1.COc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ncc1C1CCN(C)CC1.COc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ncc1N1CCN(C)CC1
InChIInChI=1S/2C28H32N6O3.2C27H31N7O3/c1-34-9-5-19(6-10-34)28-26(35-2)14-22(17-30-28)33-27-15-24(31-18-32-27)20-3-4-25(21(13-20)16-29)37-23-7-11-36-12-8-23;1-34-9-5-19(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;1-33-7-9-34(10-8-33)27-25(35-2)14-21(17-29-27)32-26-15-23(30-18-31-26)19-3-4-24(20(13-19)16-28)37-22-5-11-36-12-6-22;1-33-7-9-34(10-8-33)23-17-29-27(15-25(23)35-2)32-26-14-22(30-18-31-26)19-3-4-24(20(13-19)16-28)37-21-5-11-36-12-6-21/h3-4,13-15,17-19,23H,5-12H2,1-2H3,(H,31,32,33);3-4,13-15,17-19,22H,5-12H2,1-2H3,(H,30,31,32,33);3-4,13-15,17-18,22H,5-12H2,1-2H3,(H,30,31,32);3-4,13-15,17-18,21H,5-12H2,1-2H3,(H,29,30,31,32)
InChIKeyJQWFCMPAJDURJZ-UHFFFAOYSA-N
XLogP16.00
TPSA428.16 Ų
H-Bond Donors4
H-Bond Acceptors38
Rotatable Bonds28
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002004.39
LogP ≤ 516.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1038

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

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Launch Full Analysis

Related Compounds

5-(2-((4-Morpholinophenyl)amino)pyrimidin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 51049969
5-[[5-(4-Methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 134507914
5-[[5-(3-Methoxyphenyl)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 134507962
5-[[5-(4-Methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 155518803
5-[[4-(Methylamino)-5-pyridin-4-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 155539849
5-[[4-(Methylamino)-5-pyridin-3-ylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 155555210
5-[[5-(2,4-Dimethoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 155556574
5-[[5-(3-Methoxyphenyl)-4-(methylamino)pyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 155562596
5-[[4-(Methylamino)-5-phenylpyrimidin-2-yl]amino]-3-piperidin-3-yloxypyridine-2-carbonitrile
CID 155566717
2-(Oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile
CID 71295205
5-[2-[(5-Morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 71295339
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

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158997070) is 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)cnc1C1CCN(C)CC1.COc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)cnc1N1CCN(C)CC1.COc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ncc1C1CCN(C)CC1.COc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ncc1N1CCN(C)CC1.
What is the InChIKey of 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is JQWFCMPAJDURJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H32N6O3.2C27H31N7O3/c1-34-9-5-19(6-10-34)28-26(35-2)14-22(17-30-28)33-27-15-24(31-18-32-27)20-3-4-25(21(13-20)16-29)37-23-7-11-36-12-8-23;1-34-9-5-19(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;1-33-7-9-34(10-8-33)27-25(35-2)14-21(17-29-27)32-26-15-23(30-18-31-26)19-3-4-24(20(13-19)16-28)37-22-5-11-36-12-6-22;1-33-7-9-34(10-8-33)23-17-29-27(15-25(23)35-2)32-26-14-22(30-18-31-26)19-3-4-24(20(13-19)16-28)37-21-5-11-36-12-6-21/h3-4,13-15,17-19,23H,5-12H2,1-2H3,(H,31,32,33);3-4,13-15,17-19,22H,5-12H2,1-2H3,(H,30,31,32,33);3-4,13-15,17-18,22H,5-12H2,1-2H3,(H,30,31,32);3-4,13-15,17-18,21H,5-12H2,1-2H3,(H,29,30,31,32).
What are the key properties of 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 2004.39 g/mol, XLogP of 16.00, 28 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[4-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[4-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[[5-methoxy-6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158997070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).