1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one

C107H105Cl4N25O10 — CID 160688620

IUPAC1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(OC)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccnc(Cl)c2)ncc1Cl.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccnc(OC)c2)ncc1Cl.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccncc2C)ncc1Cl.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(OC)c2)ncc1C
InChIInChI=1S/C23H25N5O3.C22H23N5O3.C21H20ClN5O2.C21H20ClN5O.C20H17Cl2N5O/c1-6-18(29)10-16-9-14(2)7-8-19(16)26-22-15(3)13-24-23(28-22)25-17-11-20(30-4)27-21(12-17)31-5;1-5-17(28)10-15-8-6-7-9-18(15)25-21-14(2)13-23-22(27-21)24-16-11-19(29-3)26-20(12-16)30-4;1-4-16(28)10-14-9-13(2)5-6-18(14)26-20-17(22)12-24-21(27-20)25-15-7-8-23-19(11-15)29-3;1-4-16(28)10-15-9-13(2)5-6-19(15)25-20-17(22)12-24-21(27-20)26-18-7-8-23-11-14(18)3;1-3-15(28)9-13-8-12(2)4-5-17(13)26-19-16(21)11-24-20(27-19)25-14-6-7-23-18(22)10-14/h6-9,11-13H,1,10H2,2-5H3,(H2,24,25,26,27,28);5-9,11-13H,1,10H2,2-4H3,(H2,23,24,25,26,27);4-9,11-12H,1,10H2,2-3H3,(H2,23,24,25,26,27);4-9,11-12H,1,10H2,2-3H3,(H2,23,24,25,26,27);3-8,10-11H,1,9H2,2H3,(H2,23,24,25,26,27)
InChIKeyRPCOJEJQNOUECY-UHFFFAOYSA-N
MW2042.99 g/mol
LogP23.10
Rot. Bonds40

About 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one

1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 160688620) has the molecular formula C107H105Cl4N25O10 and a molecular weight of 2042.99 g/mol. Its IUPAC name is 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
PubChem CID160688620
Molecular FormulaC107H105Cl4N25O10
Molecular Weight2042.99 g/mol
Exact Mass2039.72
IUPAC Name1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(OC)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccnc(Cl)c2)ncc1Cl.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccnc(OC)c2)ncc1Cl.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccncc2C)ncc1Cl.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(OC)c2)ncc1C
InChIInChI=1S/C23H25N5O3.C22H23N5O3.C21H20ClN5O2.C21H20ClN5O.C20H17Cl2N5O/c1-6-18(29)10-16-9-14(2)7-8-19(16)26-22-15(3)13-24-23(28-22)25-17-11-20(30-4)27-21(12-17)31-5;1-5-17(28)10-15-8-6-7-9-18(15)25-21-14(2)13-23-22(27-21)24-16-11-19(29-3)26-20(12-16)30-4;1-4-16(28)10-14-9-13(2)5-6-18(14)26-20-17(22)12-24-21(27-20)25-15-7-8-23-19(11-15)29-3;1-4-16(28)10-15-9-13(2)5-6-19(15)25-20-17(22)12-24-21(27-20)26-18-7-8-23-11-14(18)3;1-3-15(28)9-13-8-12(2)4-5-17(13)26-19-16(21)11-24-20(27-19)25-14-6-7-23-18(22)10-14/h6-9,11-13H,1,10H2,2-5H3,(H2,24,25,26,27,28);5-9,11-13H,1,10H2,2-4H3,(H2,23,24,25,26,27);4-9,11-12H,1,10H2,2-3H3,(H2,23,24,25,26,27);4-9,11-12H,1,10H2,2-3H3,(H2,23,24,25,26,27);3-8,10-11H,1,9H2,2H3,(H2,23,24,25,26,27)
InChIKeyRPCOJEJQNOUECY-UHFFFAOYSA-N
XLogP23.10
TPSA445.15 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds40
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002042.99
LogP ≤ 523.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The IUPAC name of 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 160688620) is 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(OC)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccnc(Cl)c2)ncc1Cl.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccnc(OC)c2)ncc1Cl.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccncc2C)ncc1Cl.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(OC)c2)ncc1C.
What is the InChIKey of 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The InChIKey is RPCOJEJQNOUECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3.C22H23N5O3.C21H20ClN5O2.C21H20ClN5O.C20H17Cl2N5O/c1-6-18(29)10-16-9-14(2)7-8-19(16)26-22-15(3)13-24-23(28-22)25-17-11-20(30-4)27-21(12-17)31-5;1-5-17(28)10-15-8-6-7-9-18(15)25-21-14(2)13-23-22(27-21)24-16-11-19(29-3)26-20(12-16)30-4;1-4-16(28)10-14-9-13(2)5-6-18(14)26-20-17(22)12-24-21(27-20)25-15-7-8-23-19(11-15)29-3;1-4-16(28)10-15-9-13(2)5-6-19(15)25-20-17(22)12-24-21(27-20)26-18-7-8-23-11-14(18)3;1-3-15(28)9-13-8-12(2)4-5-17(13)26-19-16(21)11-24-20(27-19)25-14-6-7-23-18(22)10-14/h6-9,11-13H,1,10H2,2-5H3,(H2,24,25,26,27,28);5-9,11-13H,1,10H2,2-4H3,(H2,23,24,25,26,27);4-9,11-12H,1,10H2,2-3H3,(H2,23,24,25,26,27);4-9,11-12H,1,10H2,2-3H3,(H2,23,24,25,26,27);3-8,10-11H,1,9H2,2H3,(H2,23,24,25,26,27).
What are the key properties of 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 2042.99 g/mol, XLogP of 23.10, 40 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 160688620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).