4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide

C110H140Cl3F3N24O8S4 — CID 164997906

IUPAC4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
SMILESCc1cnc(Nc2cc(F)cc(N3CCN(C)CC3)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)cc1Nc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CC2.Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(C3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C30H38FN5O2S.C27H34ClFN6O2S.C27H35ClN6O2S.C26H33ClFN7O2S/c1-20-19-32-29(34-23-8-9-25(26(31)16-23)21-10-13-35(5)14-11-21)18-27(20)33-24-7-6-22-12-15-36(28(22)17-24)39(37,38)30(2,3)4;1-17-16-30-26(32-19-6-8-21(23(29)14-19)18-10-12-35(5)13-11-18)33-25(17)31-20-7-9-22(28)24(15-20)34-38(36,37)27(2,3)4;1-18-17-29-26(31-21-8-6-19(7-9-21)20-12-14-34(5)15-13-20)32-25(18)30-22-10-11-23(28)24(16-22)33-37(35,36)27(2,3)4;1-17-16-29-25(31-20-12-18(28)13-21(14-20)35-10-8-34(5)9-11-35)32-24(17)30-19-6-7-22(27)23(15-19)33-38(36,37)26(2,3)4/h6-9,16-19,21H,10-15H2,1-5H3,(H2,32,33,34);6-9,14-16,18,34H,10-13H2,1-5H3,(H2,30,31,32,33);6-11,16-17,20,33H,12-15H2,1-5H3,(H2,29,30,31,32);6-7,12-16,33H,8-11H2,1-5H3,(H2,29,30,31,32)
InChIKeyHUTUMTVVIWREIB-UHFFFAOYSA-N
MW2218.11 g/mol
LogP24.36
Rot. Bonds27

About 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide

4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 164997906) has the molecular formula C110H140Cl3F3N24O8S4 and a molecular weight of 2218.11 g/mol. Its IUPAC name is 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound Name4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID164997906
Molecular FormulaC110H140Cl3F3N24O8S4
Molecular Weight2218.11 g/mol
Exact Mass2214.92
IUPAC Name4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
SMILESCc1cnc(Nc2cc(F)cc(N3CCN(C)CC3)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)cc1Nc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CC2.Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(C3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C30H38FN5O2S.C27H34ClFN6O2S.C27H35ClN6O2S.C26H33ClFN7O2S/c1-20-19-32-29(34-23-8-9-25(26(31)16-23)21-10-13-35(5)14-11-21)18-27(20)33-24-7-6-22-12-15-36(28(22)17-24)39(37,38)30(2,3)4;1-17-16-30-26(32-19-6-8-21(23(29)14-19)18-10-12-35(5)13-11-18)33-25(17)31-20-7-9-22(28)24(15-20)34-38(36,37)27(2,3)4;1-18-17-29-26(31-21-8-6-19(7-9-21)20-12-14-34(5)15-13-20)32-25(18)30-22-10-11-23(28)24(16-22)33-37(35,36)27(2,3)4;1-17-16-29-25(31-20-12-18(28)13-21(14-20)35-10-8-34(5)9-11-35)32-24(17)30-19-6-7-22(27)23(15-19)33-38(36,37)26(2,3)4/h6-9,16-19,21H,10-15H2,1-5H3,(H2,32,33,34);6-9,14-16,18,34H,10-13H2,1-5H3,(H2,30,31,32,33);6-11,16-17,20,33H,12-15H2,1-5H3,(H2,29,30,31,32);6-7,12-16,33H,8-11H2,1-5H3,(H2,29,30,31,32)
InChIKeyHUTUMTVVIWREIB-UHFFFAOYSA-N
XLogP24.36
TPSA378.56 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms152
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002218.11
LogP ≤ 524.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Analyze 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide (CID 164997906) is 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide is Cc1cnc(Nc2cc(F)cc(N3CCN(C)CC3)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)cc1Nc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CC2.Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(C3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is HUTUMTVVIWREIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O2S.C27H34ClFN6O2S.C27H35ClN6O2S.C26H33ClFN7O2S/c1-20-19-32-29(34-23-8-9-25(26(31)16-23)21-10-13-35(5)14-11-21)18-27(20)33-24-7-6-22-12-15-36(28(22)17-24)39(37,38)30(2,3)4;1-17-16-30-26(32-19-6-8-21(23(29)14-19)18-10-12-35(5)13-11-18)33-25(17)31-20-7-9-22(28)24(15-20)34-38(36,37)27(2,3)4;1-18-17-29-26(31-21-8-6-19(7-9-21)20-12-14-34(5)15-13-20)32-25(18)30-22-10-11-23(28)24(16-22)33-37(35,36)27(2,3)4;1-17-16-29-25(31-20-12-18(28)13-21(14-20)35-10-8-34(5)9-11-35)32-24(17)30-19-6-7-22(27)23(15-19)33-38(36,37)26(2,3)4/h6-9,16-19,21H,10-15H2,1-5H3,(H2,32,33,34);6-9,14-16,18,34H,10-13H2,1-5H3,(H2,30,31,32,33);6-11,16-17,20,33H,12-15H2,1-5H3,(H2,29,30,31,32);6-7,12-16,33H,8-11H2,1-5H3,(H2,29,30,31,32).
What are the key properties of 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 2218.11 g/mol, XLogP of 24.36, 27 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 164997906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).