N-[5-[[5-cyano-4-(1-cyclopropyl-4-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-7-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-4-isocyanoindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C125H132F3N33O8 — CID 167690564

About N-[5-[[5-cyano-4-(1-cyclopropyl-4-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-7-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-4-isocyanoindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-cyano-4-(1-cyclopropyl-4-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-7-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-4-isocyanoindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 167690564) has the molecular formula C125H132F3N33O8 and a molecular weight of 2281.65 g/mol. Its IUPAC name is N-[5-[[5-cyano-4-(1-cyclopropyl-4-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-7-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-4-isocyanoindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-cyano-4-(1-cyclopropyl-4-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-7-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-4-isocyanoindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 167690564
• Molecular Formula: C125H132F3N33O8
• Molecular Weight: 2281.65 g/mol
• Exact Mass: 2280.09
• IUPAC Name: N-[5-[[5-cyano-4-(1-cyclopropyl-4-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-7-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-4-isocyanoindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C4CC4)c4c(F)cccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C4CC4)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C4CC4)c4cccc(F)c34)n2)c(OC)cc1N(C)CCN(C)C.[C-]#[N+]c1cccc2c1c(-c1nc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)ncc1C#N)cn2C1CC1
• InChI: InChI=1S/C32H33N9O2.3C31H33FN8O2/c1-7-29(42)36-24-15-25(28(43-6)16-27(24)40(5)14-13-39(3)4)37-32-35-18-20(17-33)31(38-32)22-19-41(21-11-12-21)26-10-8-9-23(34-2)30(22)26;1-6-29(41)35-24-14-25(28(42-5)15-27(24)39(4)12-11-38(2)3)36-31-34-17-19(16-33)30(37-31)23-18-40(21-8-9-21)26-10-7-20(32)13-22(23)26;1-6-28(41)35-23-14-24(27(42-5)15-26(23)39(4)13-12-38(2)3)36-31-34-17-19(16-33)30(37-31)21-18-40(20-10-11-20)25-9-7-8-22(32)29(21)25;1-6-28(41)35-24-14-25(27(42-5)15-26(24)39(4)13-12-38(2)3)36-31-34-17-19(16-33)29(37-31)22-18-40(20-10-11-20)30-21(22)8-7-9-23(30)32/h7-10,15-16,18-19,21H,1,11-14H2,3-6H3,(H,36,42)(H,35,37,38);6-7,10,13-15,17-18,21H,1,8-9,11-12H2,2-5H3,(H,35,41)(H,34,36,37);2*6-9,14-15,17-18,20H,1,10-13H2,2-5H3,(H,35,41)(H,34,36,37)
• InChIKey: WWKBPUIZUGIZMS-UHFFFAOYSA-N
• XLogP: 21.69
• TPSA: 449.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 44
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2281.65
LogP ≤ 5	21.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

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-cyano-4-(1-cyclopropyl-4-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-7-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-4-isocyanoindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-cyano-4-(1-cyclopropyl-4-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-7-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-4-isocyanoindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 167690564) is N-[5-[[5-cyano-4-(1-cyclopropyl-4-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-7-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-4-isocyanoindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-cyano-4-(1-cyclopropyl-4-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-7-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-4-isocyanoindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-cyano-4-(1-cyclopropyl-4-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-7-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-4-isocyanoindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C4CC4)c4c(F)cccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C4CC4)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C4CC4)c4cccc(F)c34)n2)c(OC)cc1N(C)CCN(C)C.[C-]#[N+]c1cccc2c1c(-c1nc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)ncc1C#N)cn2C1CC1.

What is the InChIKey of N-[5-[[5-cyano-4-(1-cyclopropyl-4-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-7-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-4-isocyanoindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is WWKBPUIZUGIZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O2.3C31H33FN8O2/c1-7-29(42)36-24-15-25(28(43-6)16-27(24)40(5)14-13-39(3)4)37-32-35-18-20(17-33)31(38-32)22-19-41(21-11-12-21)26-10-8-9-23(34-2)30(22)26;1-6-29(41)35-24-14-25(28(42-5)15-27(24)39(4)12-11-38(2)3)36-31-34-17-19(16-33)30(37-31)23-18-40(21-8-9-21)26-10-7-20(32)13-22(23)26;1-6-28(41)35-23-14-24(27(42-5)15-26(23)39(4)13-12-38(2)3)36-31-34-17-19(16-33)30(37-31)21-18-40(20-10-11-20)25-9-7-8-22(32)29(21)25;1-6-28(41)35-24-14-25(27(42-5)15-26(24)39(4)13-12-38(2)3)36-31-34-17-19(16-33)29(37-31)22-18-40(20-10-11-20)30-21(22)8-7-9-23(30)32/h7-10,15-16,18-19,21H,1,11-14H2,3-6H3,(H,36,42)(H,35,37,38);6-7,10,13-15,17-18,21H,1,8-9,11-12H2,2-5H3,(H,35,41)(H,34,36,37);2*6-9,14-15,17-18,20H,1,10-13H2,2-5H3,(H,35,41)(H,34,36,37).

What are the key properties of N-[5-[[5-cyano-4-(1-cyclopropyl-4-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-7-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-4-isocyanoindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-cyano-4-(1-cyclopropyl-4-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-7-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-4-isocyanoindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 2281.65 g/mol, XLogP of 21.69, 44 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-cyano-4-(1-cyclopropyl-4-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-7-fluoroindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-4-isocyanoindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 167690564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).