4-N-(4-fluoro-1H-inden-5-yl)-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;(E)-3-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-thiomorpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylethyl]morpholine;4-fluoro-2-methyl-5-[[2-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole

C157H166F6N28O9S2 — CID 160547320

About 4-N-(4-fluoro-1H-inden-5-yl)-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;(E)-3-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-thiomorpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylethyl]morpholine;4-fluoro-2-methyl-5-[[2-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole

4-N-(4-fluoro-1H-inden-5-yl)-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;(E)-3-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-thiomorpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylethyl]morpholine;4-fluoro-2-methyl-5-[[2-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole (PubChem CID 160547320) has the molecular formula C157H166F6N28O9S2 and a molecular weight of 2767.36 g/mol. Its IUPAC name is 4-N-(4-fluoro-1H-inden-5-yl)-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;(E)-3-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-thiomorpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylethyl]morpholine;4-fluoro-2-methyl-5-[[2-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole.

Molecular Properties

• Compound Name: 4-N-(4-fluoro-1H-inden-5-yl)-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;(E)-3-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-thiomorpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylethyl]morpholine;4-fluoro-2-methyl-5-[[2-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole
• PubChem CID: 160547320
• Molecular Formula: C157H166F6N28O9S2
• Molecular Weight: 2767.36 g/mol
• Exact Mass: 2765.27
• IUPAC Name: 4-N-(4-fluoro-1H-inden-5-yl)-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;(E)-3-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-thiomorpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylethyl]morpholine;4-fluoro-2-methyl-5-[[2-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole
• SMILES: CC1=Cc2c(ccc(Nc3ccnc(Nc4cccc(/C=C/C(=O)N5CCOCC5)c4)n3)c2F)C1.CC1=Cc2c(ccc(Nc3ccnc(Nc4cccc(OCCN5CCCC5)c4)n3)c2F)C1.CC1=Cc2c(ccc(Nc3ccnc(Nc4cccc(OCCN5CCSCC5)c4)n3)c2F)C1.CNCCOc1cccc(Nc2nccc(Nc3ccc4c(c3F)C=CC4)n2)c1.Cc1cc2c(F)c(Cc3ccnc(Cc4cccc(OCCCN5CCCCC5)c4)n3)ccc2[nH]1.Cc1cc2c(F)c(Cc3ccnc(Cc4cccc(S(=O)(=O)CCN5CCOCC5)c4)n3)ccc2[nH]1
• InChI: InChI=1S/C29H33FN4O.C27H26FN5O2.C27H29FN4O3S.C26H28FN5OS.C26H28FN5O.C22H22FN5O/c1-21-17-26-27(32-21)10-9-23(29(26)30)20-24-11-12-31-28(33-24)19-22-7-5-8-25(18-22)35-16-6-15-34-13-3-2-4-14-34;1-18-15-20-6-7-23(26(28)22(20)16-18)31-24-9-10-29-27(32-24)30-21-4-2-3-19(17-21)5-8-25(34)33-11-13-35-14-12-33;1-19-15-24-25(30-19)6-5-21(27(24)28)18-22-7-8-29-26(31-22)17-20-3-2-4-23(16-20)36(33,34)14-11-32-9-12-35-13-10-32;1-18-15-19-5-6-23(25(27)22(19)16-18)30-24-7-8-28-26(31-24)29-20-3-2-4-21(17-20)33-12-9-32-10-13-34-14-11-32;1-18-15-19-7-8-23(25(27)22(19)16-18)30-24-9-10-28-26(31-24)29-20-5-4-6-21(17-20)33-14-13-32-11-2-3-12-32;1-24-12-13-29-17-6-3-5-16(14-17)26-22-25-11-10-20(28-22)27-19-9-8-15-4-2-7-18(15)21(19)23/h5,7-12,17-18,32H,2-4,6,13-16,19-20H2,1H3;2-10,16-17H,11-15H2,1H3,(H2,29,30,31,32);2-8,15-16,30H,9-14,17-18H2,1H3;2-8,16-17H,9-15H2,1H3,(H2,28,29,30,31);4-10,16-17H,2-3,11-15H2,1H3,(H2,28,29,30,31);2-3,5-11,14,24H,4,12-13H2,1H3,(H2,25,26,27,28)/b;8-5+
• InChIKey: QXPHFVNJJGSQCC-QDKANRSRSA-N
• XLogP: 29.77
• TPSA: 417.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 47
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2767.36
LogP ≤ 5	29.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluoro-1H-inden-5-yl)-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;(E)-3-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-thiomorpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylethyl]morpholine;4-fluoro-2-methyl-5-[[2-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole?

The IUPAC name of 4-N-(4-fluoro-1H-inden-5-yl)-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;(E)-3-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-thiomorpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylethyl]morpholine;4-fluoro-2-methyl-5-[[2-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole (CID 160547320) is 4-N-(4-fluoro-1H-inden-5-yl)-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;(E)-3-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-thiomorpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylethyl]morpholine;4-fluoro-2-methyl-5-[[2-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole.

What is the SMILES notation for 4-N-(4-fluoro-1H-inden-5-yl)-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;(E)-3-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-thiomorpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylethyl]morpholine;4-fluoro-2-methyl-5-[[2-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole?

The canonical SMILES for 4-N-(4-fluoro-1H-inden-5-yl)-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;(E)-3-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-thiomorpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylethyl]morpholine;4-fluoro-2-methyl-5-[[2-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole is CC1=Cc2c(ccc(Nc3ccnc(Nc4cccc(/C=C/C(=O)N5CCOCC5)c4)n3)c2F)C1.CC1=Cc2c(ccc(Nc3ccnc(Nc4cccc(OCCN5CCCC5)c4)n3)c2F)C1.CC1=Cc2c(ccc(Nc3ccnc(Nc4cccc(OCCN5CCSCC5)c4)n3)c2F)C1.CNCCOc1cccc(Nc2nccc(Nc3ccc4c(c3F)C=CC4)n2)c1.Cc1cc2c(F)c(Cc3ccnc(Cc4cccc(OCCCN5CCCCC5)c4)n3)ccc2[nH]1.Cc1cc2c(F)c(Cc3ccnc(Cc4cccc(S(=O)(=O)CCN5CCOCC5)c4)n3)ccc2[nH]1.

What is the InChIKey of 4-N-(4-fluoro-1H-inden-5-yl)-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;(E)-3-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-thiomorpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylethyl]morpholine;4-fluoro-2-methyl-5-[[2-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole?

The InChIKey is QXPHFVNJJGSQCC-QDKANRSRSA-N. The full InChI is InChI=1S/C29H33FN4O.C27H26FN5O2.C27H29FN4O3S.C26H28FN5OS.C26H28FN5O.C22H22FN5O/c1-21-17-26-27(32-21)10-9-23(29(26)30)20-24-11-12-31-28(33-24)19-22-7-5-8-25(18-22)35-16-6-15-34-13-3-2-4-14-34;1-18-15-20-6-7-23(26(28)22(20)16-18)31-24-9-10-29-27(32-24)30-21-4-2-3-19(17-21)5-8-25(34)33-11-13-35-14-12-33;1-19-15-24-25(30-19)6-5-21(27(24)28)18-22-7-8-29-26(31-22)17-20-3-2-4-23(16-20)36(33,34)14-11-32-9-12-35-13-10-32;1-18-15-19-5-6-23(25(27)22(19)16-18)30-24-7-8-28-26(31-24)29-20-3-2-4-21(17-20)33-12-9-32-10-13-34-14-11-32;1-18-15-19-7-8-23(25(27)22(19)16-18)30-24-9-10-28-26(31-24)29-20-5-4-6-21(17-20)33-14-13-32-11-2-3-12-32;1-24-12-13-29-17-6-3-5-16(14-17)26-22-25-11-10-20(28-22)27-19-9-8-15-4-2-7-18(15)21(19)23/h5,7-12,17-18,32H,2-4,6,13-16,19-20H2,1H3;2-10,16-17H,11-15H2,1H3,(H2,29,30,31,32);2-8,15-16,30H,9-14,17-18H2,1H3;2-8,16-17H,9-15H2,1H3,(H2,28,29,30,31);4-10,16-17H,2-3,11-15H2,1H3,(H2,28,29,30,31);2-3,5-11,14,24H,4,12-13H2,1H3,(H2,25,26,27,28)/b;8-5+;;;;.

What are the key properties of 4-N-(4-fluoro-1H-inden-5-yl)-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;(E)-3-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-thiomorpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylethyl]morpholine;4-fluoro-2-methyl-5-[[2-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole?

4-N-(4-fluoro-1H-inden-5-yl)-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;(E)-3-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-thiomorpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylethyl]morpholine;4-fluoro-2-methyl-5-[[2-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole has a molecular weight of 2767.36 g/mol, XLogP of 29.77, 47 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-fluoro-1H-inden-5-yl)-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;(E)-3-[3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[3-(2-thiomorpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-[2-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylethyl]morpholine;4-fluoro-2-methyl-5-[[2-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]methyl]-1H-indole is sourced from PubChem (CID 160547320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).