N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

C107H123Cl2N33O9 — CID 158277475

About N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 158277475) has the molecular formula C107H123Cl2N33O9 and a molecular weight of 2086.29 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 158277475
• Molecular Formula: C107H123Cl2N33O9
• Molecular Weight: 2086.29 g/mol
• Exact Mass: 2083.96
• IUPAC Name: N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnc4[nH]ccc4c3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnc4[nH]ccc4c3)n2)c(OC)cc1N1CCC(N(C)C)CC1.C=CC(=O)Nc1cc(Nc2ncc(OC)c(-c3cnc4c(ccn4C)c3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncnc(-c3cnc4[nH]ccc4c3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H31ClN8O2.C28H34N8O3.C26H29ClN8O2.C25H29N9O2/c1-5-25(38)33-21-13-22(24(39-4)14-23(21)37-10-7-19(8-11-37)36(2)3)34-28-32-16-20(29)26(35-28)18-12-17-6-9-30-27(17)31-15-18;1-8-25(37)31-20-14-21(23(38-6)15-22(20)35(4)12-11-34(2)3)32-28-30-17-24(39-7)26(33-28)19-13-18-9-10-36(5)27(18)29-16-19;1-6-23(36)31-19-12-20(22(37-5)13-21(19)35(4)10-9-34(2)3)32-26-30-15-18(27)24(33-26)17-11-16-7-8-28-25(16)29-14-17;1-6-22(35)30-18-12-19(21(36-5)13-20(18)34(4)10-9-33(2)3)31-25-29-15-28-24(32-25)17-11-16-7-8-26-23(16)27-14-17/h5-6,9,12-16,19H,1,7-8,10-11H2,2-4H3,(H,30,31)(H,33,38)(H,32,34,35);8-10,13-17H,1,11-12H2,2-7H3,(H,31,37)(H,30,32,33);6-8,11-15H,1,9-10H2,2-5H3,(H,28,29)(H,31,36)(H,30,32,33);6-8,11-15H,1,9-10H2,2-5H3,(H,26,27)(H,30,35)(H,28,29,31,32)
• InChIKey: GJUCDBDCZABFRS-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 456.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 39
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2086.29
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide (CID 158277475) is N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnc4[nH]ccc4c3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnc4[nH]ccc4c3)n2)c(OC)cc1N1CCC(N(C)C)CC1.C=CC(=O)Nc1cc(Nc2ncc(OC)c(-c3cnc4c(ccn4C)c3)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncnc(-c3cnc4[nH]ccc4c3)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is GJUCDBDCZABFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN8O2.C28H34N8O3.C26H29ClN8O2.C25H29N9O2/c1-5-25(38)33-21-13-22(24(39-4)14-23(21)37-10-7-19(8-11-37)36(2)3)34-28-32-16-20(29)26(35-28)18-12-17-6-9-30-27(17)31-15-18;1-8-25(37)31-20-14-21(23(38-6)15-22(20)35(4)12-11-34(2)3)32-28-30-17-24(39-7)26(33-28)19-13-18-9-10-36(5)27(18)29-16-19;1-6-23(36)31-19-12-20(22(37-5)13-21(19)35(4)10-9-34(2)3)32-26-30-15-18(27)24(33-26)17-11-16-7-8-28-25(16)29-14-17;1-6-22(35)30-18-12-19(21(36-5)13-20(18)34(4)10-9-33(2)3)31-25-29-15-28-24(32-25)17-11-16-7-8-26-23(16)27-14-17/h5-6,9,12-16,19H,1,7-8,10-11H2,2-4H3,(H,30,31)(H,33,38)(H,32,34,35);8-10,13-17H,1,11-12H2,2-7H3,(H,31,37)(H,30,32,33);6-8,11-15H,1,9-10H2,2-5H3,(H,28,29)(H,31,36)(H,30,32,33);6-8,11-15H,1,9-10H2,2-5H3,(H,26,27)(H,30,35)(H,28,29,31,32).

What are the key properties of N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2086.29 g/mol, XLogP of 16.83, 39 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[5-methoxy-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158277475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).