N-[5-[[5-chloro-4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C136H154Cl2N42O13 — CID 159593563

About N-[5-[[5-chloro-4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[5-[[5-chloro-4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 159593563) has the molecular formula C136H154Cl2N42O13 and a molecular weight of 2655.91 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 159593563
• Molecular Formula: C136H154Cl2N42O13
• Molecular Weight: 2655.91 g/mol
• Exact Mass: 2653.21
• IUPAC Name: N-[5-[[5-chloro-4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C)c(-n3ncc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-n3ncc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3ncc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.[C-]#[N+]c1ccc2c(cnn2-c2ccnc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)n2)c1.[C-]#[N+]c1ccc2c(cnn2-c2nc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)ncc2Cl)c1
• InChI: InChI=1S/C28H34N8O3.C27H28ClN9O2.C27H31ClN8O3.C27H29N9O2.C27H32N8O3/c1-8-26(37)31-21-14-22(25(39-7)15-24(21)35(5)12-11-34(3)4)32-28-29-16-18(2)27(33-28)36-23-10-9-20(38-6)13-19(23)17-30-36;1-7-25(38)32-20-13-21(24(39-6)14-23(20)36(5)11-10-35(3)4)33-27-30-16-19(28)26(34-27)37-22-9-8-18(29-2)12-17(22)15-31-37;1-7-25(37)31-20-13-21(24(39-6)14-23(20)35(4)11-10-34(2)3)32-27-29-16-19(28)26(33-27)36-22-9-8-18(38-5)12-17(22)15-30-36;1-7-26(37)31-20-15-21(24(38-6)16-23(20)35(5)13-12-34(3)4)32-27-29-11-10-25(33-27)36-22-9-8-19(28-2)14-18(22)17-30-36;1-7-26(36)30-20-15-21(24(38-6)16-23(20)34(4)13-12-33(2)3)31-27-28-11-10-25(32-27)35-22-9-8-19(37-5)14-18(22)17-29-35/h8-10,13-17H,1,11-12H2,2-7H3,(H,31,37)(H,29,32,33);7-9,12-16H,1,10-11H2,3-6H3,(H,32,38)(H,30,33,34);7-9,12-16H,1,10-11H2,2-6H3,(H,31,37)(H,29,32,33);7-11,14-17H,1,12-13H2,3-6H3,(H,31,37)(H,29,32,33);7-11,14-17H,1,12-13H2,2-6H3,(H,30,36)(H,28,31,32)
• InChIKey: MKNSFPQFEAARHU-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 538.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 48
• Rotatable Bonds: 53
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2655.91
LogP ≤ 5	21.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 159593563) is N-[5-[[5-chloro-4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C)c(-n3ncc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-n3ncc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3ncc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.[C-]#[N+]c1ccc2c(cnn2-c2ccnc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)n2)c1.[C-]#[N+]c1ccc2c(cnn2-c2nc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)ncc2Cl)c1.

What is the InChIKey of N-[5-[[5-chloro-4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is MKNSFPQFEAARHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3.C27H28ClN9O2.C27H31ClN8O3.C27H29N9O2.C27H32N8O3/c1-8-26(37)31-21-14-22(25(39-7)15-24(21)35(5)12-11-34(3)4)32-28-29-16-18(2)27(33-28)36-23-10-9-20(38-6)13-19(23)17-30-36;1-7-25(38)32-20-13-21(24(39-6)14-23(20)36(5)11-10-35(3)4)33-27-30-16-19(28)26(34-27)37-22-9-8-18(29-2)12-17(22)15-31-37;1-7-25(37)31-20-13-21(24(39-6)14-23(20)35(4)11-10-34(2)3)32-27-29-16-19(28)26(33-27)36-22-9-8-18(38-5)12-17(22)15-30-36;1-7-26(37)31-20-15-21(24(38-6)16-23(20)35(5)13-12-34(3)4)32-27-29-11-10-25(33-27)36-22-9-8-19(28-2)14-18(22)17-30-36;1-7-26(36)30-20-15-21(24(38-6)16-23(20)34(4)13-12-33(2)3)31-27-28-11-10-25(32-27)35-22-9-8-19(37-5)14-18(22)17-29-35/h8-10,13-17H,1,11-12H2,2-7H3,(H,31,37)(H,29,32,33);7-9,12-16H,1,10-11H2,3-6H3,(H,32,38)(H,30,33,34);7-9,12-16H,1,10-11H2,2-6H3,(H,31,37)(H,29,32,33);7-11,14-17H,1,12-13H2,3-6H3,(H,31,37)(H,29,32,33);7-11,14-17H,1,12-13H2,2-6H3,(H,30,36)(H,28,31,32).

What are the key properties of N-[5-[[5-chloro-4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2655.91 g/mol, XLogP of 21.19, 53 rotatable bonds, 10 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-isocyanoindazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159593563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).