4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-tert-butylsulfonylpyrrolo[2,3-d]pyrimidin-2-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[6-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide

C129H168F4N40O12S5 — CID 165024012

About 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-tert-butylsulfonylpyrrolo[2,3-d]pyrimidin-2-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[6-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide

4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-tert-butylsulfonylpyrrolo[2,3-d]pyrimidin-2-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[6-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide (PubChem CID 165024012) has the molecular formula C129H168F4N40O12S5 and a molecular weight of 2707.36 g/mol. Its IUPAC name is 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-tert-butylsulfonylpyrrolo[2,3-d]pyrimidin-2-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[6-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)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)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-tert-butylsulfonylpyrrolo[2,3-d]pyrimidin-2-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[6-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide
• PubChem CID: 165024012
• Molecular Formula: C129H168F4N40O12S5
• Molecular Weight: 2707.36 g/mol
• Exact Mass: 2705.23
• IUPAC Name: 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-tert-butylsulfonylpyrrolo[2,3-d]pyrimidin-2-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[6-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide
• SMILES: Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)cn2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)ncn1.Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)nc1Nc1ncc2ccn(S(=O)(=O)C(C)(C)C)c2n1.Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)n2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)ncn1.Cc1cnc(Nc2ccc(OCCN3CCCC3)c(F)c2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)ncn1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CC2
• InChI: InChI=1S/C29H38N6O3S.C27H33FN8O2S.C25H33FN8O3S.2C24H32FN9O2S/c1-21-20-30-28(32-23-9-11-25(12-10-23)38-18-17-34-14-5-6-15-34)33-27(21)31-24-8-7-22-13-16-35(26(22)19-24)39(36,37)29(2,3)4;1-17-15-29-25(31-20-6-7-21(22(28)14-20)18-8-11-35(5)12-9-18)32-23(17)33-26-30-16-19-10-13-36(24(19)34-26)39(37,38)27(2,3)4;1-17-15-27-24(30-18-7-8-20(19(26)13-18)37-12-11-34-9-5-6-10-34)32-23(17)31-21-14-22(29-16-28-21)33-38(35,36)25(2,3)4;1-15-12-27-23(31-19-10-18(25)17(13-26-19)16-6-8-34(5)9-7-16)32-22(15)30-20-11-21(29-14-28-20)33-37(35,36)24(2,3)4;1-15-13-26-23(31-18-7-6-17(21(25)29-18)16-8-10-34(5)11-9-16)32-22(15)30-19-12-20(28-14-27-19)33-37(35,36)24(2,3)4/h7-12,19-20H,5-6,13-18H2,1-4H3,(H2,30,31,32,33);6-7,10,13-16,18H,8-9,11-12H2,1-5H3,(H2,29,30,31,32,33,34);7-8,13-16H,5-6,9-12H2,1-4H3,(H3,27,28,29,30,31,32,33);10-14,16H,6-9H2,1-5H3,(H3,26,27,28,29,30,31,32,33);6-7,12-14,16H,8-11H2,1-5H3,(H3,26,27,28,29,30,31,32,33)
• InChIKey: LPFMIEPFCSNERZ-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 627.72 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 48
• Rotatable Bonds: 39
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2707.36
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	48

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)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-tert-butylsulfonylpyrrolo[2,3-d]pyrimidin-2-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[6-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)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)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-tert-butylsulfonylpyrrolo[2,3-d]pyrimidin-2-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[6-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide (CID 165024012) is 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-tert-butylsulfonylpyrrolo[2,3-d]pyrimidin-2-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[6-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)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)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-tert-butylsulfonylpyrrolo[2,3-d]pyrimidin-2-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[6-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)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)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-tert-butylsulfonylpyrrolo[2,3-d]pyrimidin-2-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[6-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide is Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)cn2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)ncn1.Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)nc1Nc1ncc2ccn(S(=O)(=O)C(C)(C)C)c2n1.Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)n2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)ncn1.Cc1cnc(Nc2ccc(OCCN3CCCC3)c(F)c2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)ncn1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)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)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-tert-butylsulfonylpyrrolo[2,3-d]pyrimidin-2-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[6-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide?

The InChIKey is LPFMIEPFCSNERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3S.C27H33FN8O2S.C25H33FN8O3S.2C24H32FN9O2S/c1-21-20-30-28(32-23-9-11-25(12-10-23)38-18-17-34-14-5-6-15-34)33-27(21)31-24-8-7-22-13-16-35(26(22)19-24)39(36,37)29(2,3)4;1-17-15-29-25(31-20-6-7-21(22(28)14-20)18-8-11-35(5)12-9-18)32-23(17)33-26-30-16-19-10-13-36(24(19)34-26)39(37,38)27(2,3)4;1-17-15-27-24(30-18-7-8-20(19(26)13-18)37-12-11-34-9-5-6-10-34)32-23(17)31-21-14-22(29-16-28-21)33-38(35,36)25(2,3)4;1-15-12-27-23(31-19-10-18(25)17(13-26-19)16-6-8-34(5)9-7-16)32-22(15)30-20-11-21(29-14-28-20)33-37(35,36)24(2,3)4;1-15-13-26-23(31-18-7-6-17(21(25)29-18)16-8-10-34(5)11-9-16)32-22(15)30-19-12-20(28-14-27-19)33-37(35,36)24(2,3)4/h7-12,19-20H,5-6,13-18H2,1-4H3,(H2,30,31,32,33);6-7,10,13-16,18H,8-9,11-12H2,1-5H3,(H2,29,30,31,32,33,34);7-8,13-16H,5-6,9-12H2,1-4H3,(H3,27,28,29,30,31,32,33);10-14,16H,6-9H2,1-5H3,(H3,26,27,28,29,30,31,32,33);6-7,12-14,16H,8-11H2,1-5H3,(H3,26,27,28,29,30,31,32,33).

What are the key properties of 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-tert-butylsulfonylpyrrolo[2,3-d]pyrimidin-2-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[6-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide?

4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-tert-butylsulfonylpyrrolo[2,3-d]pyrimidin-2-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[6-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide has a molecular weight of 2707.36 g/mol, XLogP of 22.29, 39 rotatable bonds, 13 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-tert-butylsulfonylpyrrolo[2,3-d]pyrimidin-2-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine;N-[6-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[[6-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide;N-[6-[[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]pyrimidin-4-yl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 165024012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).