2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-[4-(hydroxymethyl)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-(3-hydroxypyrrolidin-1-yl)-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-(4-imidazol-1-yl-2-methoxyanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;N-propan-2-yl-2-[[2-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

C134H169N37O17S5 — CID 159839437

About 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-[4-(hydroxymethyl)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-(3-hydroxypyrrolidin-1-yl)-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-(4-imidazol-1-yl-2-methoxyanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;N-propan-2-yl-2-[[2-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-[4-(hydroxymethyl)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-(3-hydroxypyrrolidin-1-yl)-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-(4-imidazol-1-yl-2-methoxyanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;N-propan-2-yl-2-[[2-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 159839437) has the molecular formula C134H169N37O17S5 and a molecular weight of 2730.40 g/mol. Its IUPAC name is 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-[4-(hydroxymethyl)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-(3-hydroxypyrrolidin-1-yl)-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-(4-imidazol-1-yl-2-methoxyanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;N-propan-2-yl-2-[[2-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-[4-(hydroxymethyl)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-(3-hydroxypyrrolidin-1-yl)-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-(4-imidazol-1-yl-2-methoxyanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;N-propan-2-yl-2-[[2-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 159839437
• Molecular Formula: C134H169N37O17S5
• Molecular Weight: 2730.40 g/mol
• Exact Mass: 2728.21
• IUPAC Name: 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-[4-(hydroxymethyl)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-(3-hydroxypyrrolidin-1-yl)-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-(4-imidazol-1-yl-2-methoxyanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;N-propan-2-yl-2-[[2-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: CC(C)NS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCCC3)cc2)nc2c1CCN2.COc1cc(-n2ccnc2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2.COc1cc(N2CCC(CO)CC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2.COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2.COc1cc(N2CCC(O)C2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2
• InChI: InChI=1S/C29H40N8O3S.C28H37N7O4S.C26H33N7O4S.C26H31N7O3S.C25H28N8O3S/c1-19(2)35-41(38,39)26-9-7-6-8-24(26)31-28-22-12-15-30-27(22)33-29(34-28)32-23-11-10-21(18-25(23)40-5)37-16-13-20(14-17-37)36(3)4;1-18(2)34-40(37,38)25-7-5-4-6-23(25)30-27-21-10-13-29-26(21)32-28(33-27)31-22-9-8-20(16-24(22)39-3)35-14-11-19(17-36)12-15-35;1-16(2)32-38(35,36)23-7-5-4-6-21(23)28-25-19-10-12-27-24(19)30-26(31-25)29-20-9-8-17(14-22(20)37-3)33-13-11-18(34)15-33;1-17(2)32-37(35,36)22-8-4-3-7-21(22)29-24-20-13-14-27-23(20)30-26(31-24)28-19-11-9-18(10-12-19)25(34)33-15-5-6-16-33;1-16(2)32-37(34,35)22-7-5-4-6-20(22)28-24-18-10-11-27-23(18)30-25(31-24)29-19-9-8-17(14-21(19)36-3)33-13-12-26-15-33/h6-11,18-20,35H,12-17H2,1-5H3,(H3,30,31,32,33,34);4-9,16,18-19,34,36H,10-15,17H2,1-3H3,(H3,29,30,31,32,33);4-9,14,16,18,32,34H,10-13,15H2,1-3H3,(H3,27,28,29,30,31);3-4,7-12,17,32H,5-6,13-16H2,1-2H3,(H3,27,28,29,30,31);4-9,12-16,32H,10-11H2,1-3H3,(H3,27,28,29,30,31)
• InChIKey: NOMLPCBWDWKHHG-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 668.67 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 48
• Rotatable Bonds: 46
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2730.40
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-[4-(hydroxymethyl)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-(3-hydroxypyrrolidin-1-yl)-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-(4-imidazol-1-yl-2-methoxyanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;N-propan-2-yl-2-[[2-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?

The IUPAC name of 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-[4-(hydroxymethyl)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-(3-hydroxypyrrolidin-1-yl)-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-(4-imidazol-1-yl-2-methoxyanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;N-propan-2-yl-2-[[2-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (CID 159839437) is 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-[4-(hydroxymethyl)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-(3-hydroxypyrrolidin-1-yl)-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-(4-imidazol-1-yl-2-methoxyanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;N-propan-2-yl-2-[[2-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-[4-(hydroxymethyl)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-(3-hydroxypyrrolidin-1-yl)-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-(4-imidazol-1-yl-2-methoxyanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;N-propan-2-yl-2-[[2-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?

The canonical SMILES for 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-[4-(hydroxymethyl)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-(3-hydroxypyrrolidin-1-yl)-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-(4-imidazol-1-yl-2-methoxyanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;N-propan-2-yl-2-[[2-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is CC(C)NS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCCC3)cc2)nc2c1CCN2.COc1cc(-n2ccnc2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2.COc1cc(N2CCC(CO)CC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2.COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2.COc1cc(N2CCC(O)C2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2.

What is the InChIKey of 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-[4-(hydroxymethyl)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-(3-hydroxypyrrolidin-1-yl)-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-(4-imidazol-1-yl-2-methoxyanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;N-propan-2-yl-2-[[2-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is NOMLPCBWDWKHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O3S.C28H37N7O4S.C26H33N7O4S.C26H31N7O3S.C25H28N8O3S/c1-19(2)35-41(38,39)26-9-7-6-8-24(26)31-28-22-12-15-30-27(22)33-29(34-28)32-23-11-10-21(18-25(23)40-5)37-16-13-20(14-17-37)36(3)4;1-18(2)34-40(37,38)25-7-5-4-6-23(25)30-27-21-10-13-29-26(21)32-28(33-27)31-22-9-8-20(16-24(22)39-3)35-14-11-19(17-36)12-15-35;1-16(2)32-38(35,36)23-7-5-4-6-21(23)28-25-19-10-12-27-24(19)30-26(31-25)29-20-9-8-17(14-22(20)37-3)33-13-11-18(34)15-33;1-17(2)32-37(35,36)22-8-4-3-7-21(22)29-24-20-13-14-27-23(20)30-26(31-24)28-19-11-9-18(10-12-19)25(34)33-15-5-6-16-33;1-16(2)32-37(34,35)22-7-5-4-6-20(22)28-24-18-10-11-27-23(18)30-25(31-24)29-19-9-8-17(14-21(19)36-3)33-13-12-26-15-33/h6-11,18-20,35H,12-17H2,1-5H3,(H3,30,31,32,33,34);4-9,16,18-19,34,36H,10-15,17H2,1-3H3,(H3,29,30,31,32,33);4-9,14,16,18,32,34H,10-13,15H2,1-3H3,(H3,27,28,29,30,31);3-4,7-12,17,32H,5-6,13-16H2,1-2H3,(H3,27,28,29,30,31);4-9,12-16,32H,10-11H2,1-3H3,(H3,27,28,29,30,31).

What are the key properties of 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-[4-(hydroxymethyl)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-(3-hydroxypyrrolidin-1-yl)-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-(4-imidazol-1-yl-2-methoxyanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;N-propan-2-yl-2-[[2-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?

2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-[4-(hydroxymethyl)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-(3-hydroxypyrrolidin-1-yl)-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-(4-imidazol-1-yl-2-methoxyanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;N-propan-2-yl-2-[[2-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 2730.40 g/mol, XLogP of 18.86, 46 rotatable bonds, 22 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-[4-(hydroxymethyl)piperidin-1-yl]-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-[4-(3-hydroxypyrrolidin-1-yl)-2-methoxyanilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;2-[[2-(4-imidazol-1-yl-2-methoxyanilino)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;N-propan-2-yl-2-[[2-[4-(pyrrolidine-1-carbonyl)anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 159839437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).