N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carboxylate

C113H127F3N32O10 — CID 157224851

About N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carboxylate

N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carboxylate (PubChem CID 157224851) has the molecular formula C113H127F3N32O10 and a molecular weight of 2150.47 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carboxylate
• PubChem CID: 157224851
• Molecular Formula: C113H127F3N32O10
• Molecular Weight: 2150.47 g/mol
• Exact Mass: 2149.04
• IUPAC Name: N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC)c(-c3cnc4c(ccn4C)c3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cnc4c(ccn4C)c3)n2)c(OC)cc1N1CCC(N(C)C)CC1.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4[nH]ccc4c3)n2)c(OC)cc1N1CC(N(C)C)C1.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4[nH]ccc4c3)n2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C30H33F3N8O2.C29H34N8O4.C28H32N8O2.C26H28N8O2/c1-6-26(42)36-22-14-23(25(43-5)15-24(22)41-11-8-20(9-12-41)39(2)3)37-29-35-17-21(30(31,32)33)27(38-29)19-13-18-7-10-40(4)28(18)34-16-19;1-8-25(38)32-21-14-22(24(40-6)15-23(21)36(4)12-11-35(2)3)33-29-31-17-20(28(39)41-7)26(34-29)19-13-18-9-10-37(5)27(18)30-16-19;1-5-26(37)32-22-15-23(25(38-4)16-24(22)36-12-8-20(9-13-36)35(2)3)34-28-30-11-7-21(33-28)19-14-18-6-10-29-27(18)31-17-19;1-5-24(35)30-20-11-21(23(36-4)12-22(20)34-14-18(15-34)33(2)3)32-26-28-9-7-19(31-26)17-10-16-6-8-27-25(16)29-13-17/h6-7,10,13-17,20H,1,8-9,11-12H2,2-5H3,(H,36,42)(H,35,37,38);8-10,13-17H,1,11-12H2,2-7H3,(H,32,38)(H,31,33,34);5-7,10-11,14-17,20H,1,8-9,12-13H2,2-4H3,(H,29,31)(H,32,37)(H,30,33,34);5-13,18H,1,14-15H2,2-4H3,(H,27,29)(H,30,35)(H,28,31,32)
• InChIKey: ATKPGSUYQDNNFM-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 449.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 35
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2150.47
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carboxylate?

The IUPAC name of N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carboxylate (CID 157224851) is N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carboxylate?

The canonical SMILES for N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC)c(-c3cnc4c(ccn4C)c3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cnc4c(ccn4C)c3)n2)c(OC)cc1N1CCC(N(C)C)CC1.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4[nH]ccc4c3)n2)c(OC)cc1N1CC(N(C)C)C1.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4[nH]ccc4c3)n2)c(OC)cc1N1CCC(N(C)C)CC1.

What is the InChIKey of N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carboxylate?

The InChIKey is ATKPGSUYQDNNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O2.C29H34N8O4.C28H32N8O2.C26H28N8O2/c1-6-26(42)36-22-14-23(25(43-5)15-24(22)41-11-8-20(9-12-41)39(2)3)37-29-35-17-21(30(31,32)33)27(38-29)19-13-18-7-10-40(4)28(18)34-16-19;1-8-25(38)32-21-14-22(24(40-6)15-23(21)36(4)12-11-35(2)3)33-29-31-17-20(28(39)41-7)26(34-29)19-13-18-9-10-37(5)27(18)30-16-19;1-5-26(37)32-22-15-23(25(38-4)16-24(22)36-12-8-20(9-13-36)35(2)3)34-28-30-11-7-21(33-28)19-14-18-6-10-29-27(18)31-17-19;1-5-24(35)30-20-11-21(23(36-4)12-22(20)34-14-18(15-34)33(2)3)32-26-28-9-7-19(31-26)17-10-16-6-8-27-25(16)29-13-17/h6-7,10,13-17,20H,1,8-9,11-12H2,2-5H3,(H,36,42)(H,35,37,38);8-10,13-17H,1,11-12H2,2-7H3,(H,32,38)(H,31,33,34);5-7,10-11,14-17,20H,1,8-9,12-13H2,2-4H3,(H,29,31)(H,32,37)(H,30,33,34);5-13,18H,1,14-15H2,2-4H3,(H,27,29)(H,30,35)(H,28,31,32).

What are the key properties of N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carboxylate?

N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carboxylate has a molecular weight of 2150.47 g/mol, XLogP of 17.22, 35 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 157224851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).