About tert-butyl 2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane
tert-butyl 2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 161143546) has the molecular formula C141H182F3N27O15S5
and a molecular weight of 2712.51 g/mol. Its IUPAC name is tert-butyl 2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane.
Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?
The IUPAC name of tert-butyl 2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane (CID 161143546) is tert-butyl 2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane.
What is the SMILES notation for tert-butyl 2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?
The canonical SMILES for tert-butyl 2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)OC(=O)C=C.Cc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.S.S.S.S.[C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?
The InChIKey is UNTKRSCLRHYASH-CFQKLFILSA-N. The full InChI is InChI=1S/C35H45N7O3.C33H39N7O2.C31H38N6O.C24H37N7O3.C12H9F3O3S.C6H6O3.4H2S/c1-24-12-13-25-9-7-11-31(29(25)19-24)40-16-14-28-30(22-40)37-33(44-23-26-10-8-15-39(26)6)38-32(28)41-17-18-42(27(21-41)20-36-5)34(43)45-35(2,3)4;1-5-31(41)40-17-16-39(20-26(40)19-34-3)32-27-13-15-38(30-10-6-8-24-12-11-23(2)18-28(24)30)21-29(27)35-33(36-32)42-22-25-9-7-14-37(25)4;1-22-11-12-24-8-4-10-29(27(24)17-22)36-16-13-26-28(20-36)33-31(38-21-25-9-6-14-35(25)3)34-30(26)37-15-5-7-23(19-37)18-32-2;1-24(2,3)34-23(32)31-12-11-30(15-18(31)13-25-4)21-19-8-9-26-14-20(19)27-22(28-21)33-16-17-7-6-10-29(17)5;1-8-5-6-9-3-2-4-11(10(9)7-8)18-19(16,17)12(13,14)15;1-3-5(7)9-6(8)4-2;;;;/h7,9,11-13,19,26-27H,8,10,14-18,20-23H2,1-4,6H3;5-6,8,10-12,18,25-26H,1,7,9,13-17,19-22H2,2,4H3;4,8,10-12,17,23,25H,5-7,9,13-16,18-21H2,1,3H3;17-18,26H,6-16H2,1-3,5H3;2-7H,1H3;3-4H,1-2H2;4*1H2/t26-,27?;25-,26?;23?,25-;17-,18?;;;;;;/m0000....../s1.
What are the key properties of tert-butyl 2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?
tert-butyl 2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 2712.51 g/mol, XLogP of 20.72, 28 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 161143546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).