N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyanoindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N,N-dimethylpyrrolo[3,2-b]pyridine-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylpyrrolo[3,2-b]pyridine-3-carboxamide

C112H128ClN33O10 — CID 161332561

About N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyanoindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N,N-dimethylpyrrolo[3,2-b]pyridine-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylpyrrolo[3,2-b]pyridine-3-carboxamide

N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyanoindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N,N-dimethylpyrrolo[3,2-b]pyridine-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylpyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 161332561) has the molecular formula C112H128ClN33O10 and a molecular weight of 2131.93 g/mol. Its IUPAC name is N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyanoindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N,N-dimethylpyrrolo[3,2-b]pyridine-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylpyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyanoindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N,N-dimethylpyrrolo[3,2-b]pyridine-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylpyrrolo[3,2-b]pyridine-3-carboxamide
• PubChem CID: 161332561
• Molecular Formula: C112H128ClN33O10
• Molecular Weight: 2131.93 g/mol
• Exact Mass: 2130.02
• IUPAC Name: N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyanoindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N,N-dimethylpyrrolo[3,2-b]pyridine-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylpyrrolo[3,2-b]pyridine-3-carboxamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3cc(C#N)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3cc(C(=O)N(C)C)c4ncccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3cc(C(=O)NC)c4ncccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3cc(Cl)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H35N9O3.C28H33N9O3.C28H30N8O2.C27H30ClN7O2/c1-8-26(39)32-20-16-21(24(41-7)17-23(20)37(6)15-14-35(2)3)33-29-31-13-11-25(34-29)38-18-19(28(40)36(4)5)27-22(38)10-9-12-30-27;1-7-25(38)32-19-15-20(23(40-6)16-22(19)36(5)14-13-35(3)4)33-28-31-12-10-24(34-28)37-17-18(27(39)29-2)26-21(37)9-8-11-30-26;1-6-27(37)31-21-15-22(25(38-5)16-24(21)35(4)14-13-34(2)3)32-28-30-12-11-26(33-28)36-18-19(17-29)20-9-7-8-10-23(20)36;1-6-26(36)30-20-15-21(24(37-5)16-23(20)34(4)14-13-33(2)3)31-27-29-12-11-25(32-27)35-17-19(28)18-9-7-8-10-22(18)35/h8-13,16-18H,1,14-15H2,2-7H3,(H,32,39)(H,31,33,34);7-12,15-17H,1,13-14H2,2-6H3,(H,29,39)(H,32,38)(H,31,33,34);6-12,15-16,18H,1,13-14H2,2-5H3,(H,31,37)(H,30,32,33);6-12,15-17H,1,13-14H2,2-5H3,(H,30,36)(H,29,31,32)
• InChIKey: VLPQLLTYOUTPTA-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 449.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 42
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2131.93
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyanoindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N,N-dimethylpyrrolo[3,2-b]pyridine-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylpyrrolo[3,2-b]pyridine-3-carboxamide?

The IUPAC name of N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyanoindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N,N-dimethylpyrrolo[3,2-b]pyridine-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylpyrrolo[3,2-b]pyridine-3-carboxamide (CID 161332561) is N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyanoindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N,N-dimethylpyrrolo[3,2-b]pyridine-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylpyrrolo[3,2-b]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyanoindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N,N-dimethylpyrrolo[3,2-b]pyridine-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylpyrrolo[3,2-b]pyridine-3-carboxamide?

The canonical SMILES for N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyanoindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N,N-dimethylpyrrolo[3,2-b]pyridine-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylpyrrolo[3,2-b]pyridine-3-carboxamide is C=CC(=O)Nc1cc(Nc2nccc(-n3cc(C#N)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3cc(C(=O)N(C)C)c4ncccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3cc(C(=O)NC)c4ncccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3cc(Cl)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyanoindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N,N-dimethylpyrrolo[3,2-b]pyridine-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylpyrrolo[3,2-b]pyridine-3-carboxamide?

The InChIKey is VLPQLLTYOUTPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O3.C28H33N9O3.C28H30N8O2.C27H30ClN7O2/c1-8-26(39)32-20-16-21(24(41-7)17-23(20)37(6)15-14-35(2)3)33-29-31-13-11-25(34-29)38-18-19(28(40)36(4)5)27-22(38)10-9-12-30-27;1-7-25(38)32-19-15-20(23(40-6)16-22(19)36(5)14-13-35(3)4)33-28-31-12-10-24(34-28)37-17-18(27(39)29-2)26-21(37)9-8-11-30-26;1-6-27(37)31-21-15-22(25(38-5)16-24(21)35(4)14-13-34(2)3)32-28-30-12-11-26(33-28)36-18-19(17-29)20-9-7-8-10-23(20)36;1-6-26(36)30-20-15-21(24(37-5)16-23(20)34(4)14-13-33(2)3)31-27-29-12-11-25(32-27)35-17-19(28)18-9-7-8-10-22(18)35/h8-13,16-18H,1,14-15H2,2-7H3,(H,32,39)(H,31,33,34);7-12,15-17H,1,13-14H2,2-6H3,(H,29,39)(H,32,38)(H,31,33,34);6-12,15-16,18H,1,13-14H2,2-5H3,(H,31,37)(H,30,32,33);6-12,15-17H,1,13-14H2,2-5H3,(H,30,36)(H,29,31,32).

What are the key properties of N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyanoindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N,N-dimethylpyrrolo[3,2-b]pyridine-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylpyrrolo[3,2-b]pyridine-3-carboxamide?

N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyanoindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N,N-dimethylpyrrolo[3,2-b]pyridine-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylpyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 2131.93 g/mol, XLogP of 15.56, 42 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(3-cyanoindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N,N-dimethylpyrrolo[3,2-b]pyridine-3-carboxamide;1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylpyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 161332561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).