tert-butyl 4-[2-[2-(dimethylamino)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-(dimethylamino)ethanol;1-[4-[2-[2-(dimethylamino)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;2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine;prop-2-enoyl prop-2-enoate

C117H149F12N27O13S — CID 158252629

About tert-butyl 4-[2-[2-(dimethylamino)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-(dimethylamino)ethanol;1-[4-[2-[2-(dimethylamino)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;2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine;prop-2-enoyl prop-2-enoate

tert-butyl 4-[2-[2-(dimethylamino)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-(dimethylamino)ethanol;1-[4-[2-[2-(dimethylamino)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;2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine;prop-2-enoyl prop-2-enoate (PubChem CID 158252629) has the molecular formula C117H149F12N27O13S and a molecular weight of 2401.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(dimethylamino)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-(dimethylamino)ethanol;1-[4-[2-[2-(dimethylamino)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;2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine;prop-2-enoyl prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-(dimethylamino)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-(dimethylamino)ethanol;1-[4-[2-[2-(dimethylamino)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;2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine;prop-2-enoyl prop-2-enoate
• PubChem CID: 158252629
• Molecular Formula: C117H149F12N27O13S
• Molecular Weight: 2401.70 g/mol
• Exact Mass: 2400.14
• IUPAC Name: tert-butyl 4-[2-[2-(dimethylamino)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-(dimethylamino)ethanol;1-[4-[2-[2-(dimethylamino)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;2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine;prop-2-enoyl prop-2-enoate
• SMILES: C=CC(=O)OC(=O)C=C.CN(C)CCO.[C-]#[N+]CC1CCCN(c2nc(OCCN(C)C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)C1.[C-]#[N+]CC1CN(c2nc(OCCN(C)C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OCCN(C)C)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/C29H38F3N7O3.C27H32F3N7O2.C26H31F3N6O3S.C25H31F3N6O.C6H6O3.C4H11NO/c1-28(2,3)42-27(40)39-14-13-38(18-20(39)17-33-4)25-21-11-12-37(24-10-8-7-9-22(24)29(30,31)32)19-23(21)34-26(35-25)41-16-15-36(5)6;1-5-24(38)37-13-12-36(17-19(37)16-31-2)25-20-10-11-35(23-9-7-6-8-21(23)27(28,29)30)18-22(20)32-26(33-25)39-15-14-34(3)4;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;1-29-15-18-7-6-11-34(16-18)23-19-10-12-33(22-9-5-4-8-20(22)25(26,27)28)17-21(19)30-24(31-23)35-14-13-32(2)3;1-3-5(7)9-6(8)4-2;1-5(2)3-4-6/h7-10,20H,11-19H2,1-3,5-6H3;5-9,19H,1,10-18H2,3-4H3;6-9,17H,10-16H2,1-3,5H3;4-5,8-9,18H,6-7,10-17H2,2-3H3;3-4H,1-2H2;6H,3-4H2,1-2H3
• InChIKey: GGXCFLGDCUGVCH-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 347.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2401.70
LogP ≤ 5	15.71
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-(dimethylamino)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-(dimethylamino)ethanol;1-[4-[2-[2-(dimethylamino)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;2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine;prop-2-enoyl prop-2-enoate?

The IUPAC name of tert-butyl 4-[2-[2-(dimethylamino)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-(dimethylamino)ethanol;1-[4-[2-[2-(dimethylamino)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;2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine;prop-2-enoyl prop-2-enoate (CID 158252629) is tert-butyl 4-[2-[2-(dimethylamino)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-(dimethylamino)ethanol;1-[4-[2-[2-(dimethylamino)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;2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine;prop-2-enoyl prop-2-enoate.

What is the SMILES notation for tert-butyl 4-[2-[2-(dimethylamino)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-(dimethylamino)ethanol;1-[4-[2-[2-(dimethylamino)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;2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine;prop-2-enoyl prop-2-enoate?

The canonical SMILES for tert-butyl 4-[2-[2-(dimethylamino)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-(dimethylamino)ethanol;1-[4-[2-[2-(dimethylamino)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;2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine;prop-2-enoyl prop-2-enoate is C=CC(=O)OC(=O)C=C.CN(C)CCO.[C-]#[N+]CC1CCCN(c2nc(OCCN(C)C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)C1.[C-]#[N+]CC1CN(c2nc(OCCN(C)C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OCCN(C)C)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-(dimethylamino)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-(dimethylamino)ethanol;1-[4-[2-[2-(dimethylamino)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;2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine;prop-2-enoyl prop-2-enoate?

The InChIKey is GGXCFLGDCUGVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N7O3.C27H32F3N7O2.C26H31F3N6O3S.C25H31F3N6O.C6H6O3.C4H11NO/c1-28(2,3)42-27(40)39-14-13-38(18-20(39)17-33-4)25-21-11-12-37(24-10-8-7-9-22(24)29(30,31)32)19-23(21)34-26(35-25)41-16-15-36(5)6;1-5-24(38)37-13-12-36(17-19(37)16-31-2)25-20-10-11-35(23-9-7-6-8-21(23)27(28,29)30)18-22(20)32-26(33-25)39-15-14-34(3)4;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;1-29-15-18-7-6-11-34(16-18)23-19-10-12-33(22-9-5-4-8-20(22)25(26,27)28)17-21(19)30-24(31-23)35-14-13-32(2)3;1-3-5(7)9-6(8)4-2;1-5(2)3-4-6/h7-10,20H,11-19H2,1-3,5-6H3;5-9,19H,1,10-18H2,3-4H3;6-9,17H,10-16H2,1-3,5H3;4-5,8-9,18H,6-7,10-17H2,2-3H3;3-4H,1-2H2;6H,3-4H2,1-2H3.

What are the key properties of tert-butyl 4-[2-[2-(dimethylamino)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-(dimethylamino)ethanol;1-[4-[2-[2-(dimethylamino)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;2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine;prop-2-enoyl prop-2-enoate?

tert-butyl 4-[2-[2-(dimethylamino)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-(dimethylamino)ethanol;1-[4-[2-[2-(dimethylamino)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;2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine;prop-2-enoyl prop-2-enoate has a molecular weight of 2401.70 g/mol, XLogP of 15.71, 30 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-(dimethylamino)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-(dimethylamino)ethanol;1-[4-[2-[2-(dimethylamino)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;2-[[4-[3-(isocyanomethyl)piperidin-1-yl]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine;prop-2-enoyl prop-2-enoate is sourced from PubChem (CID 158252629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).