4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[2-chloro-5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide

C134H167Cl2F8N35O11S5 — CID 165023872

About 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[2-chloro-5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide

4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[2-chloro-5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide (PubChem CID 165023872) has the molecular formula C134H167Cl2F8N35O11S5 and a molecular weight of 2827.27 g/mol. Its IUPAC name is 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[2-chloro-5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[2-chloro-5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide
• PubChem CID: 165023872
• Molecular Formula: C134H167Cl2F8N35O11S5
• Molecular Weight: 2827.27 g/mol
• Exact Mass: 2824.14
• IUPAC Name: 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[2-chloro-5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide
• SMILES: Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)c(F)c2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)ncn1.Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)c(F)c2)nc1Nc1ccc2ccn(S(=O)(=O)C(C)(C)C)c2n1.Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)c(F)c2)nc1Nc1cnc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)nc1Nc1cnc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)c(F)c2)nc1Nc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CC2
• InChI: InChI=1S/C29H37FN6O3S.C28H33F2N7O2S.C26H32ClF2N7O2S.C26H33ClFN7O2S.C25H32F2N8O2S/c1-20-19-31-28(33-22-9-10-26(24(30)17-22)39-16-15-35-12-5-6-13-35)34-27(20)32-23-8-7-21-11-14-36(25(21)18-23)40(37,38)29(2,3)4;1-17-16-31-27(32-20-14-21(29)24(22(30)15-20)18-8-11-36(5)12-9-18)35-25(17)33-23-7-6-19-10-13-37(26(19)34-23)40(38,39)28(2,3)4;1-15-13-31-25(33-17-10-19(28)22(20(29)11-17)16-6-8-36(5)9-7-16)34-24(15)32-18-12-21(23(27)30-14-18)35-39(37,38)26(2,3)4;1-16-14-30-25(32-18-6-7-20(21(28)12-18)17-8-10-35(5)11-9-17)33-24(16)31-19-13-22(23(27)29-15-19)34-38(36,37)26(2,3)4;1-15-13-28-24(31-17-10-18(26)22(19(27)11-17)16-6-8-35(5)9-7-16)33-23(15)32-20-12-21(30-14-29-20)34-38(36,37)25(2,3)4/h7-10,17-19H,5-6,11-16H2,1-4H3,(H2,31,32,33,34);6-7,10,13-16,18H,8-9,11-12H2,1-5H3,(H2,31,32,33,34,35);10-14,16,35H,6-9H2,1-5H3,(H2,31,32,33,34);6-7,12-15,17,34H,8-11H2,1-5H3,(H2,30,31,32,33);10-14,16H,6-9H2,1-5H3,(H3,28,29,30,31,32,33,34)
• InChIKey: LOQOTJUKUQGZKF-UHFFFAOYSA-N
• XLogP: 27.51
• TPSA: 554.04 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 42
• Rotatable Bonds: 36
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2827.27
LogP ≤ 5	27.51
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[2-chloro-5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide?

The IUPAC name of 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[2-chloro-5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide (CID 165023872) is 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[2-chloro-5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-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-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[2-chloro-5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide?

The canonical SMILES for 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[2-chloro-5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide is Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)c(F)c2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)ncn1.Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)c(F)c2)nc1Nc1ccc2ccn(S(=O)(=O)C(C)(C)C)c2n1.Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)c(F)c2)nc1Nc1cnc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)nc1Nc1cnc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)c(F)c2)nc1Nc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CC2.

What is the InChIKey of 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[2-chloro-5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide?

The InChIKey is LOQOTJUKUQGZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O3S.C28H33F2N7O2S.C26H32ClF2N7O2S.C26H33ClFN7O2S.C25H32F2N8O2S/c1-20-19-31-28(33-22-9-10-26(24(30)17-22)39-16-15-35-12-5-6-13-35)34-27(20)32-23-8-7-21-11-14-36(25(21)18-23)40(37,38)29(2,3)4;1-17-16-31-27(32-20-14-21(29)24(22(30)15-20)18-8-11-36(5)12-9-18)35-25(17)33-23-7-6-19-10-13-37(26(19)34-23)40(38,39)28(2,3)4;1-15-13-31-25(33-17-10-19(28)22(20(29)11-17)16-6-8-36(5)9-7-16)34-24(15)32-18-12-21(23(27)30-14-18)35-39(37,38)26(2,3)4;1-16-14-30-25(32-18-6-7-20(21(28)12-18)17-8-10-35(5)11-9-17)33-24(16)31-19-13-22(23(27)29-15-19)34-38(36,37)26(2,3)4;1-15-13-28-24(31-17-10-18(26)22(19(27)11-17)16-6-8-35(5)9-7-16)33-23(15)32-20-12-21(30-14-29-20)34-38(36,37)25(2,3)4/h7-10,17-19H,5-6,11-16H2,1-4H3,(H2,31,32,33,34);6-7,10,13-16,18H,8-9,11-12H2,1-5H3,(H2,31,32,33,34,35);10-14,16,35H,6-9H2,1-5H3,(H2,31,32,33,34);6-7,12-15,17,34H,8-11H2,1-5H3,(H2,30,31,32,33);10-14,16H,6-9H2,1-5H3,(H3,28,29,30,31,32,33,34).

What are the key properties of 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[2-chloro-5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide?

4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[2-chloro-5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide has a molecular weight of 2827.27 g/mol, XLogP of 27.51, 36 rotatable bonds, 13 hydrogen bond donors, and 42 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-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(1-tert-butylsulfonylpyrrolo[2,3-b]pyridin-6-yl)-2-N-[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[2-chloro-5-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3-pyridinyl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3,5-difluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 165023872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).