1-[2-[[2-[(2-fluoro-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethoxy)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-piperidin-1-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one

C117H128FN27O13 — CID 159407241

IUPAC1-[2-[[2-[(2-fluoro-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethoxy)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-piperidin-1-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(NCCOC)nc(OC)c2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(N3CCCCC3)c2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(OCCOC)c2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccnc(F)c2)ncc1C
InChIInChI=1S/C26H30N6O2.C24H28N6O3.C24H27N5O4.C23H25N5O3.C20H18FN5O/c1-4-21(33)14-19-10-6-7-11-22(19)29-25-18(2)17-27-26(31-25)28-20-15-23(30-24(16-20)34-3)32-12-8-5-9-13-32;1-5-19(31)12-17-8-6-7-9-20(17)28-23-16(2)15-26-24(30-23)27-18-13-21(25-10-11-32-3)29-22(14-18)33-4;1-5-19(30)12-17-8-6-7-9-20(17)27-23-16(2)15-25-24(29-23)26-18-13-21(32-4)28-22(14-18)33-11-10-31-3;1-6-17(29)9-16-10-18(30-4)7-8-19(16)26-22-15(3)13-25-23(28-22)27-20-11-21(31-5)24-12-14(20)2;1-3-16(27)10-14-6-4-5-7-17(14)25-19-13(2)12-23-20(26-19)24-15-8-9-22-18(21)11-15/h4,6-7,10-11,15-17H,1,5,8-9,12-14H2,2-3H3,(H2,27,28,29,30,31);5-9,13-15H,1,10-12H2,2-4H3,(H3,25,26,27,28,29,30);5-9,13-15H,1,10-12H2,2-4H3,(H2,25,26,27,28,29);6-8,10-13H,1,9H2,2-5H3,(H2,24,25,26,27,28);3-9,11-12H,1,10H2,2H3,(H2,22,23,24,25,26)
InChIKeyLOCPSIFLYZCTLZ-UHFFFAOYSA-N
MW2139.48 g/mol
LogP21.39
Rot. Bonds49

About 1-[2-[[2-[(2-fluoro-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethoxy)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-piperidin-1-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one

1-[2-[[2-[(2-fluoro-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethoxy)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-piperidin-1-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 159407241) has the molecular formula C117H128FN27O13 and a molecular weight of 2139.48 g/mol. Its IUPAC name is 1-[2-[[2-[(2-fluoro-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethoxy)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-piperidin-1-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-[[2-[(2-fluoro-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethoxy)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-piperidin-1-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
PubChem CID159407241
Molecular FormulaC117H128FN27O13
Molecular Weight2139.48 g/mol
Exact Mass2138.02
IUPAC Name1-[2-[[2-[(2-fluoro-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethoxy)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-piperidin-1-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(NCCOC)nc(OC)c2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(N3CCCCC3)c2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(OCCOC)c2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccnc(F)c2)ncc1C
InChIInChI=1S/C26H30N6O2.C24H28N6O3.C24H27N5O4.C23H25N5O3.C20H18FN5O/c1-4-21(33)14-19-10-6-7-11-22(19)29-25-18(2)17-27-26(31-25)28-20-15-23(30-24(16-20)34-3)32-12-8-5-9-13-32;1-5-19(31)12-17-8-6-7-9-20(17)28-23-16(2)15-26-24(30-23)27-18-13-21(25-10-11-32-3)29-22(14-18)33-4;1-5-19(30)12-17-8-6-7-9-20(17)27-23-16(2)15-25-24(29-23)26-18-13-21(32-4)28-22(14-18)33-11-10-31-3;1-6-17(29)9-16-10-18(30-4)7-8-19(16)26-22-15(3)13-25-23(28-22)27-20-11-21(31-5)24-12-14(20)2;1-3-16(27)10-14-6-4-5-7-17(14)25-19-13(2)12-23-20(26-19)24-15-8-9-22-18(21)11-15/h4,6-7,10-11,15-17H,1,5,8-9,12-14H2,2-3H3,(H2,27,28,29,30,31);5-9,13-15H,1,10-12H2,2-4H3,(H3,25,26,27,28,29,30);5-9,13-15H,1,10-12H2,2-4H3,(H2,25,26,27,28,29);6-8,10-13H,1,9H2,2-5H3,(H2,24,25,26,27,28);3-9,11-12H,1,10H2,2H3,(H2,22,23,24,25,26)
InChIKeyLOCPSIFLYZCTLZ-UHFFFAOYSA-N
XLogP21.39
TPSA488.11 Ų
H-Bond Donors11
H-Bond Acceptors40
Rotatable Bonds49
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002139.48
LogP ≤ 521.39
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze 1-[2-[[2-[(2-fluoro-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethoxy)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-piperidin-1-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-fluoro-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethoxy)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-piperidin-1-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The IUPAC name of 1-[2-[[2-[(2-fluoro-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethoxy)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-piperidin-1-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 159407241) is 1-[2-[[2-[(2-fluoro-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethoxy)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-piperidin-1-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-[[2-[(2-fluoro-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethoxy)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-piperidin-1-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-[[2-[(2-fluoro-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethoxy)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-piperidin-1-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(NCCOC)nc(OC)c2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(N3CCCCC3)c2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)nc(OCCOC)c2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccnc(F)c2)ncc1C.
What is the InChIKey of 1-[2-[[2-[(2-fluoro-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethoxy)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-piperidin-1-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The InChIKey is LOCPSIFLYZCTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2.C24H28N6O3.C24H27N5O4.C23H25N5O3.C20H18FN5O/c1-4-21(33)14-19-10-6-7-11-22(19)29-25-18(2)17-27-26(31-25)28-20-15-23(30-24(16-20)34-3)32-12-8-5-9-13-32;1-5-19(31)12-17-8-6-7-9-20(17)28-23-16(2)15-26-24(30-23)27-18-13-21(25-10-11-32-3)29-22(14-18)33-4;1-5-19(30)12-17-8-6-7-9-20(17)27-23-16(2)15-25-24(29-23)26-18-13-21(32-4)28-22(14-18)33-11-10-31-3;1-6-17(29)9-16-10-18(30-4)7-8-19(16)26-22-15(3)13-25-23(28-22)27-20-11-21(31-5)24-12-14(20)2;1-3-16(27)10-14-6-4-5-7-17(14)25-19-13(2)12-23-20(26-19)24-15-8-9-22-18(21)11-15/h4,6-7,10-11,15-17H,1,5,8-9,12-14H2,2-3H3,(H2,27,28,29,30,31);5-9,13-15H,1,10-12H2,2-4H3,(H3,25,26,27,28,29,30);5-9,13-15H,1,10-12H2,2-4H3,(H2,25,26,27,28,29);6-8,10-13H,1,9H2,2-5H3,(H2,24,25,26,27,28);3-9,11-12H,1,10H2,2H3,(H2,22,23,24,25,26).
What are the key properties of 1-[2-[[2-[(2-fluoro-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethoxy)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-piperidin-1-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
1-[2-[[2-[(2-fluoro-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethoxy)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-piperidin-1-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 2139.48 g/mol, XLogP of 21.39, 49 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2-fluoro-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethoxy)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(2-methoxyethylamino)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[5-methoxy-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-6-piperidin-1-yl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 159407241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).