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-[[4-(5,6-dimethoxy-3-methylindazol-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)-5-methylpyrimidin-2-yl]amino]-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-(6-methoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C139H158ClN43O13 — CID 159329618

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-[[4-(5,6-dimethoxy-3-methylindazol-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)-5-methylpyrimidin-2-yl]amino]-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-(6-methoxy-3-methylindazol-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-[[4-(5,6-dimethoxy-3-methylindazol-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)-5-methylpyrimidin-2-yl]amino]-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-(6-methoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 159329618) has the molecular formula C139H158ClN43O13 and a molecular weight of 2674.53 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-[[4-(5,6-dimethoxy-3-methylindazol-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)-5-methylpyrimidin-2-yl]amino]-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-(6-methoxy-3-methylindazol-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-[[4-(5,6-dimethoxy-3-methylindazol-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)-5-methylpyrimidin-2-yl]amino]-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-(6-methoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 159329618
• Molecular Formula: C139H158ClN43O13
• Molecular Weight: 2674.53 g/mol
• Exact Mass: 2672.27
• 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-[[4-(5,6-dimethoxy-3-methylindazol-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)-5-methylpyrimidin-2-yl]amino]-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-(6-methoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3nc(C)c4cc(OC)c(OC)cc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3nc(C)c4ccc(OC)cc43)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)ncc2C)c1.[C-]#[N+]c1ccc2c(cnn2-c2nc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)ncc2Cl)c1
• InChI: InChI=1S/C29H36N8O4.C28H31N9O2.C28H34N8O3.C27H28ClN9O2.C27H29N9O2/c1-9-28(38)31-20-15-21(24(39-6)17-23(20)36(5)13-12-35(3)4)32-29-30-11-10-27(33-29)37-22-16-26(41-8)25(40-7)14-19(22)18(2)34-37;1-8-26(38)32-21-14-22(25(39-7)15-24(21)36(6)12-11-35(4)5)33-28-30-16-18(2)27(34-28)37-23-10-9-20(29-3)13-19(23)17-31-37;1-8-27(37)30-21-16-22(25(39-7)17-24(21)35(5)14-13-34(3)4)31-28-29-12-11-26(32-28)36-23-15-19(38-6)9-10-20(23)18(2)33-36;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;1-7-26(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/h9-11,14-17H,1,12-13H2,2-8H3,(H,31,38)(H,30,32,33);8-10,13-17H,1,11-12H2,2,4-7H3,(H,32,38)(H,30,33,34);8-12,15-17H,1,13-14H2,2-7H3,(H,30,37)(H,29,31,32);7-9,12-16H,1,10-11H2,3-6H3,(H,32,38)(H,30,33,34);7-11,14-17H,1,12-13H2,3-6H3,(H,31,37)(H,29,32,33)
• InChIKey: LEURMIHPPRWQQM-UHFFFAOYSA-N
• XLogP: 21.71
• TPSA: 542.97 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 48
• Rotatable Bonds: 53
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2674.53
LogP ≤ 5	21.71
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-[[4-(5,6-dimethoxy-3-methylindazol-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)-5-methylpyrimidin-2-yl]amino]-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-(6-methoxy-3-methylindazol-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-[[4-(5,6-dimethoxy-3-methylindazol-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)-5-methylpyrimidin-2-yl]amino]-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-(6-methoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 159329618) 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-[[4-(5,6-dimethoxy-3-methylindazol-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)-5-methylpyrimidin-2-yl]amino]-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-(6-methoxy-3-methylindazol-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-[[4-(5,6-dimethoxy-3-methylindazol-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)-5-methylpyrimidin-2-yl]amino]-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-(6-methoxy-3-methylindazol-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-[[4-(5,6-dimethoxy-3-methylindazol-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)-5-methylpyrimidin-2-yl]amino]-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-(6-methoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3nc(C)c4cc(OC)c(OC)cc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3nc(C)c4ccc(OC)cc43)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)ncc2C)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-[[4-(5,6-dimethoxy-3-methylindazol-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)-5-methylpyrimidin-2-yl]amino]-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-(6-methoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is LEURMIHPPRWQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O4.C28H31N9O2.C28H34N8O3.C27H28ClN9O2.C27H29N9O2/c1-9-28(38)31-20-15-21(24(39-6)17-23(20)36(5)13-12-35(3)4)32-29-30-11-10-27(33-29)37-22-16-26(41-8)25(40-7)14-19(22)18(2)34-37;1-8-26(38)32-21-14-22(25(39-7)15-24(21)36(6)12-11-35(4)5)33-28-30-16-18(2)27(34-28)37-23-10-9-20(29-3)13-19(23)17-31-37;1-8-27(37)30-21-16-22(25(39-7)17-24(21)35(5)14-13-34(3)4)31-28-29-12-11-26(32-28)36-23-15-19(38-6)9-10-20(23)18(2)33-36;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;1-7-26(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/h9-11,14-17H,1,12-13H2,2-8H3,(H,31,38)(H,30,32,33);8-10,13-17H,1,11-12H2,2,4-7H3,(H,32,38)(H,30,33,34);8-12,15-17H,1,13-14H2,2-7H3,(H,30,37)(H,29,31,32);7-9,12-16H,1,10-11H2,3-6H3,(H,32,38)(H,30,33,34);7-11,14-17H,1,12-13H2,3-6H3,(H,31,37)(H,29,32,33).

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-[[4-(5,6-dimethoxy-3-methylindazol-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)-5-methylpyrimidin-2-yl]amino]-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-(6-methoxy-3-methylindazol-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-[[4-(5,6-dimethoxy-3-methylindazol-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)-5-methylpyrimidin-2-yl]amino]-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-(6-methoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2674.53 g/mol, XLogP of 21.71, 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-[[4-(5,6-dimethoxy-3-methylindazol-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)-5-methylpyrimidin-2-yl]amino]-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-(6-methoxy-3-methylindazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159329618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).