tert-butyl 4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-methylsulfinyl-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-(diethylamino)ethanol;1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanamine;prop-2-enoyl prop-2-enoate

C125H165F12N27O13S — CID 162027763

About tert-butyl 4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-methylsulfinyl-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-(diethylamino)ethanol;1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanamine;prop-2-enoyl prop-2-enoate

tert-butyl 4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-methylsulfinyl-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-(diethylamino)ethanol;1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanamine;prop-2-enoyl prop-2-enoate (PubChem CID 162027763) has the molecular formula C125H165F12N27O13S and a molecular weight of 2513.91 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-methylsulfinyl-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-(diethylamino)ethanol;1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanamine;prop-2-enoyl prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-methylsulfinyl-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-(diethylamino)ethanol;1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanamine;prop-2-enoyl prop-2-enoate
• PubChem CID: 162027763
• Molecular Formula: C125H165F12N27O13S
• Molecular Weight: 2513.91 g/mol
• Exact Mass: 2512.26
• IUPAC Name: tert-butyl 4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-methylsulfinyl-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-(diethylamino)ethanol;1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanamine;prop-2-enoyl prop-2-enoate
• SMILES: C=CC(=O)OC(=O)C=C.CCN(CC)CCO.[C-]#[N+]CC1CCCN(c2nc(OCCN(CC)CC)nc3c2CCN(c2ccccc2C(F)(F)F)C3)C1.[C-]#[N+]CC1CN(c2nc(OCCN(CC)CC)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OCCN(CC)CC)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]CC1CN(c2nc(S(C)=O)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H42F3N7O3.C29H36F3N7O2.C27H35F3N6O.C26H31F3N6O3S.C6H15NO.C6H6O3/c1-7-38(8-2)17-18-43-28-36-25-21-39(26-12-10-9-11-24(26)31(32,33)34)14-13-23(25)27(37-28)40-15-16-41(22(20-40)19-35-6)29(42)44-30(3,4)5;1-5-26(40)39-15-14-38(19-21(39)18-33-4)27-22-12-13-37(25-11-9-8-10-23(25)29(30,31)32)20-24(22)34-28(35-27)41-17-16-36(6-2)7-3;1-4-34(5-2)15-16-37-26-32-23-19-35(24-11-7-6-10-22(24)27(28,29)30)14-12-21(23)25(33-26)36-13-8-9-20(18-36)17-31-3;1-25(2,3)38-24(36)35-13-12-34(15-17(35)14-30-4)22-18-10-11-33(16-20(18)31-23(32-22)39(5)37)21-9-7-6-8-19(21)26(27,28)29;1-3-7(4-2)5-6-8;1-3-5(7)9-6(8)4-2/h9-12,22H,7-8,13-21H2,1-5H3;5,8-11,21H,1,6-7,12-20H2,2-3H3;6-7,10-11,20H,4-5,8-9,12-19H2,1-2H3;6-9,17H,10-16H2,1-3,5H3;8H,3-6H2,1-2H3;3-4H,1-2H2
• InChIKey: YVPNDTMBXKSTMF-UHFFFAOYSA-N
• XLogP: 18.83
• TPSA: 347.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 38
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2513.91
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 tert-butyl 4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-methylsulfinyl-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-(diethylamino)ethanol;1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanamine;prop-2-enoyl prop-2-enoate?

The IUPAC name of tert-butyl 4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-methylsulfinyl-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-(diethylamino)ethanol;1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanamine;prop-2-enoyl prop-2-enoate (CID 162027763) is tert-butyl 4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-methylsulfinyl-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-(diethylamino)ethanol;1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanamine;prop-2-enoyl prop-2-enoate.

What is the SMILES notation for tert-butyl 4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-methylsulfinyl-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-(diethylamino)ethanol;1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanamine;prop-2-enoyl prop-2-enoate?

The canonical SMILES for tert-butyl 4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-methylsulfinyl-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-(diethylamino)ethanol;1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanamine;prop-2-enoyl prop-2-enoate is C=CC(=O)OC(=O)C=C.CCN(CC)CCO.[C-]#[N+]CC1CCCN(c2nc(OCCN(CC)CC)nc3c2CCN(c2ccccc2C(F)(F)F)C3)C1.[C-]#[N+]CC1CN(c2nc(OCCN(CC)CC)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OCCN(CC)CC)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]CC1CN(c2nc(S(C)=O)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-methylsulfinyl-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-(diethylamino)ethanol;1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanamine;prop-2-enoyl prop-2-enoate?

The InChIKey is YVPNDTMBXKSTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3N7O3.C29H36F3N7O2.C27H35F3N6O.C26H31F3N6O3S.C6H15NO.C6H6O3/c1-7-38(8-2)17-18-43-28-36-25-21-39(26-12-10-9-11-24(26)31(32,33)34)14-13-23(25)27(37-28)40-15-16-41(22(20-40)19-35-6)29(42)44-30(3,4)5;1-5-26(40)39-15-14-38(19-21(39)18-33-4)27-22-12-13-37(25-11-9-8-10-23(25)29(30,31)32)20-24(22)34-28(35-27)41-17-16-36(6-2)7-3;1-4-34(5-2)15-16-37-26-32-23-19-35(24-11-7-6-10-22(24)27(28,29)30)14-12-21(23)25(33-26)36-13-8-9-20(18-36)17-31-3;1-25(2,3)38-24(36)35-13-12-34(15-17(35)14-30-4)22-18-10-11-33(16-20(18)31-23(32-22)39(5)37)21-9-7-6-8-19(21)26(27,28)29;1-3-7(4-2)5-6-8;1-3-5(7)9-6(8)4-2/h9-12,22H,7-8,13-21H2,1-5H3;5,8-11,21H,1,6-7,12-20H2,2-3H3;6-7,10-11,20H,4-5,8-9,12-19H2,1-2H3;6-9,17H,10-16H2,1-3,5H3;8H,3-6H2,1-2H3;3-4H,1-2H2.

What are the key properties of tert-butyl 4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-methylsulfinyl-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-(diethylamino)ethanol;1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanamine;prop-2-enoyl prop-2-enoate?

tert-butyl 4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-methylsulfinyl-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-(diethylamino)ethanol;1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanamine;prop-2-enoyl prop-2-enoate has a molecular weight of 2513.91 g/mol, XLogP of 18.83, 38 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-methylsulfinyl-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-(diethylamino)ethanol;1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethanamine;prop-2-enoyl prop-2-enoate is sourced from PubChem (CID 162027763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).