2-chloro-4-fluoro-5-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenol;2-N-(2-chloro-4-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-chloro-2-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]-N-propylbenzenesulfonamide;2-N-(2-methyl-1H-inden-5-yl)-4-N-[3-(3-methylsulfonylpropoxy)phenyl]pyrimidine-2,4-diamine

C131H126Cl3F3N26O7S2 — CID 159657698

IUPAC2-chloro-4-fluoro-5-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenol;2-N-(2-chloro-4-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-chloro-2-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]-N-propylbenzenesulfonamide;2-N-(2-methyl-1H-inden-5-yl)-4-N-[3-(3-methylsulfonylpropoxy)phenyl]pyrimidine-2,4-diamine
SMILESCC1=Cc2cc(Nc3ccnc(Nc4cc(O)c(Cl)cc4F)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4ccc(Cl)cc4F)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4ccc(F)cc4Cl)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4cccc(OCCN(C)C)c4)n3)ccc2C1.CC1=Cc2cc(Nc3nccc(Nc4cccc(OCCCS(C)(=O)=O)c4)n3)ccc2C1.CCCNS(=O)(=O)c1cccc(Nc2nccc(Nc3ccc4c(c3)C=C(C)C4)n2)c1
InChIInChI=1S/C24H27N5O.C24H26N4O3S.C23H25N5O2S.C20H16ClFN4O.2C20H16ClFN4/c1-17-13-18-7-8-21(15-19(18)14-17)26-23-9-10-25-24(28-23)27-20-5-4-6-22(16-20)30-12-11-29(2)3;1-17-13-18-7-8-21(15-19(18)14-17)27-24-25-10-9-23(28-24)26-20-5-3-6-22(16-20)31-11-4-12-32(2,29)30;1-3-10-25-31(29,30)21-6-4-5-19(15-21)27-23-24-11-9-22(28-23)26-20-8-7-17-12-16(2)13-18(17)14-20;1-11-6-12-2-3-14(8-13(12)7-11)24-19-4-5-23-20(26-19)25-17-10-18(27)15(21)9-16(17)22;1-12-8-13-2-4-16(10-14(13)9-12)24-19-6-7-23-20(26-19)25-18-5-3-15(22)11-17(18)21;1-12-8-13-2-4-16(10-14(13)9-12)24-19-6-7-23-20(26-19)25-18-5-3-15(21)11-17(18)22/h4-10,14-16H,11-13H2,1-3H3,(H2,25,26,27,28);3,5-10,14-16H,4,11-13H2,1-2H3,(H2,25,26,27,28);4-9,11,13-15,25H,3,10,12H2,1-2H3,(H2,24,26,27,28);2-5,7-10,27H,6H2,1H3,(H2,23,24,25,26);2*2-7,9-11H,8H2,1H3,(H2,23,24,25,26)
InChIKeyMSJRCYYPBVZGES-UHFFFAOYSA-N
MW2404.11 g/mol
LogP31.06
Rot. Bonds37

About 2-chloro-4-fluoro-5-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenol;2-N-(2-chloro-4-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-chloro-2-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]-N-propylbenzenesulfonamide;2-N-(2-methyl-1H-inden-5-yl)-4-N-[3-(3-methylsulfonylpropoxy)phenyl]pyrimidine-2,4-diamine

2-chloro-4-fluoro-5-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenol;2-N-(2-chloro-4-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-chloro-2-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]-N-propylbenzenesulfonamide;2-N-(2-methyl-1H-inden-5-yl)-4-N-[3-(3-methylsulfonylpropoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 159657698) has the molecular formula C131H126Cl3F3N26O7S2 and a molecular weight of 2404.11 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenol;2-N-(2-chloro-4-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-chloro-2-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]-N-propylbenzenesulfonamide;2-N-(2-methyl-1H-inden-5-yl)-4-N-[3-(3-methylsulfonylpropoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenol;2-N-(2-chloro-4-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-chloro-2-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]-N-propylbenzenesulfonamide;2-N-(2-methyl-1H-inden-5-yl)-4-N-[3-(3-methylsulfonylpropoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID159657698
Molecular FormulaC131H126Cl3F3N26O7S2
Molecular Weight2404.11 g/mol
Exact Mass2400.88
IUPAC Name2-chloro-4-fluoro-5-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenol;2-N-(2-chloro-4-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-chloro-2-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]-N-propylbenzenesulfonamide;2-N-(2-methyl-1H-inden-5-yl)-4-N-[3-(3-methylsulfonylpropoxy)phenyl]pyrimidine-2,4-diamine
SMILESCC1=Cc2cc(Nc3ccnc(Nc4cc(O)c(Cl)cc4F)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4ccc(Cl)cc4F)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4ccc(F)cc4Cl)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4cccc(OCCN(C)C)c4)n3)ccc2C1.CC1=Cc2cc(Nc3nccc(Nc4cccc(OCCCS(C)(=O)=O)c4)n3)ccc2C1.CCCNS(=O)(=O)c1cccc(Nc2nccc(Nc3ccc4c(c3)C=C(C)C4)n2)c1
InChIInChI=1S/C24H27N5O.C24H26N4O3S.C23H25N5O2S.C20H16ClFN4O.2C20H16ClFN4/c1-17-13-18-7-8-21(15-19(18)14-17)26-23-9-10-25-24(28-23)27-20-5-4-6-22(16-20)30-12-11-29(2)3;1-17-13-18-7-8-21(15-19(18)14-17)27-24-25-10-9-23(28-24)26-20-5-3-6-22(16-20)31-11-4-12-32(2,29)30;1-3-10-25-31(29,30)21-6-4-5-19(15-21)27-23-24-11-9-22(28-23)26-20-8-7-17-12-16(2)13-18(17)14-20;1-11-6-12-2-3-14(8-13(12)7-11)24-19-4-5-23-20(26-19)25-17-10-18(27)15(21)9-16(17)22;1-12-8-13-2-4-16(10-14(13)9-12)24-19-6-7-23-20(26-19)25-18-5-3-15(22)11-17(18)21;1-12-8-13-2-4-16(10-14(13)9-12)24-19-6-7-23-20(26-19)25-18-5-3-15(21)11-17(18)22/h4-10,14-16H,11-13H2,1-3H3,(H2,25,26,27,28);3,5-10,14-16H,4,11-13H2,1-2H3,(H2,25,26,27,28);4-9,11,13-15,25H,3,10,12H2,1-2H3,(H2,24,26,27,28);2-5,7-10,27H,6H2,1H3,(H2,23,24,25,26);2*2-7,9-11H,8H2,1H3,(H2,23,24,25,26)
InChIKeyMSJRCYYPBVZGES-UHFFFAOYSA-N
XLogP31.06
TPSA421.28 Ų
H-Bond Donors14
H-Bond Acceptors32
Rotatable Bonds37
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002404.11
LogP ≤ 531.06
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 2-chloro-4-fluoro-5-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenol;2-N-(2-chloro-4-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-chloro-2-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]-N-propylbenzenesulfonamide;2-N-(2-methyl-1H-inden-5-yl)-4-N-[3-(3-methylsulfonylpropoxy)phenyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenol;2-N-(2-chloro-4-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-chloro-2-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]-N-propylbenzenesulfonamide;2-N-(2-methyl-1H-inden-5-yl)-4-N-[3-(3-methylsulfonylpropoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-chloro-4-fluoro-5-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenol;2-N-(2-chloro-4-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-chloro-2-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]-N-propylbenzenesulfonamide;2-N-(2-methyl-1H-inden-5-yl)-4-N-[3-(3-methylsulfonylpropoxy)phenyl]pyrimidine-2,4-diamine (CID 159657698) is 2-chloro-4-fluoro-5-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenol;2-N-(2-chloro-4-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-chloro-2-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]-N-propylbenzenesulfonamide;2-N-(2-methyl-1H-inden-5-yl)-4-N-[3-(3-methylsulfonylpropoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-chloro-4-fluoro-5-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenol;2-N-(2-chloro-4-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-chloro-2-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]-N-propylbenzenesulfonamide;2-N-(2-methyl-1H-inden-5-yl)-4-N-[3-(3-methylsulfonylpropoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-chloro-4-fluoro-5-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenol;2-N-(2-chloro-4-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-chloro-2-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]-N-propylbenzenesulfonamide;2-N-(2-methyl-1H-inden-5-yl)-4-N-[3-(3-methylsulfonylpropoxy)phenyl]pyrimidine-2,4-diamine is CC1=Cc2cc(Nc3ccnc(Nc4cc(O)c(Cl)cc4F)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4ccc(Cl)cc4F)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4ccc(F)cc4Cl)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4cccc(OCCN(C)C)c4)n3)ccc2C1.CC1=Cc2cc(Nc3nccc(Nc4cccc(OCCCS(C)(=O)=O)c4)n3)ccc2C1.CCCNS(=O)(=O)c1cccc(Nc2nccc(Nc3ccc4c(c3)C=C(C)C4)n2)c1.
What is the InChIKey of 2-chloro-4-fluoro-5-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenol;2-N-(2-chloro-4-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-chloro-2-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]-N-propylbenzenesulfonamide;2-N-(2-methyl-1H-inden-5-yl)-4-N-[3-(3-methylsulfonylpropoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is MSJRCYYPBVZGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O.C24H26N4O3S.C23H25N5O2S.C20H16ClFN4O.2C20H16ClFN4/c1-17-13-18-7-8-21(15-19(18)14-17)26-23-9-10-25-24(28-23)27-20-5-4-6-22(16-20)30-12-11-29(2)3;1-17-13-18-7-8-21(15-19(18)14-17)27-24-25-10-9-23(28-24)26-20-5-3-6-22(16-20)31-11-4-12-32(2,29)30;1-3-10-25-31(29,30)21-6-4-5-19(15-21)27-23-24-11-9-22(28-23)26-20-8-7-17-12-16(2)13-18(17)14-20;1-11-6-12-2-3-14(8-13(12)7-11)24-19-4-5-23-20(26-19)25-17-10-18(27)15(21)9-16(17)22;1-12-8-13-2-4-16(10-14(13)9-12)24-19-6-7-23-20(26-19)25-18-5-3-15(22)11-17(18)21;1-12-8-13-2-4-16(10-14(13)9-12)24-19-6-7-23-20(26-19)25-18-5-3-15(21)11-17(18)22/h4-10,14-16H,11-13H2,1-3H3,(H2,25,26,27,28);3,5-10,14-16H,4,11-13H2,1-2H3,(H2,25,26,27,28);4-9,11,13-15,25H,3,10,12H2,1-2H3,(H2,24,26,27,28);2-5,7-10,27H,6H2,1H3,(H2,23,24,25,26);2*2-7,9-11H,8H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-chloro-4-fluoro-5-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenol;2-N-(2-chloro-4-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-chloro-2-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]-N-propylbenzenesulfonamide;2-N-(2-methyl-1H-inden-5-yl)-4-N-[3-(3-methylsulfonylpropoxy)phenyl]pyrimidine-2,4-diamine?
2-chloro-4-fluoro-5-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenol;2-N-(2-chloro-4-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-chloro-2-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]-N-propylbenzenesulfonamide;2-N-(2-methyl-1H-inden-5-yl)-4-N-[3-(3-methylsulfonylpropoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 2404.11 g/mol, XLogP of 31.06, 37 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenol;2-N-(2-chloro-4-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-chloro-2-fluorophenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-[3-[2-(dimethylamino)ethoxy]phenyl]-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]-N-propylbenzenesulfonamide;2-N-(2-methyl-1H-inden-5-yl)-4-N-[3-(3-methylsulfonylpropoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159657698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).