tert-butyl 4-[7-(2-fluoro-3-methoxynaphthalen-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 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-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;7-(2-fluoro-3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane

C132H172F7N23O19S5 — CID 159181419

About tert-butyl 4-[7-(2-fluoro-3-methoxynaphthalen-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 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-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;7-(2-fluoro-3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane

tert-butyl 4-[7-(2-fluoro-3-methoxynaphthalen-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 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-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;7-(2-fluoro-3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 159181419) has the molecular formula C132H172F7N23O19S5 and a molecular weight of 2678.29 g/mol. Its IUPAC name is tert-butyl 4-[7-(2-fluoro-3-methoxynaphthalen-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 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-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;7-(2-fluoro-3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(2-fluoro-3-methoxynaphthalen-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 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-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;7-(2-fluoro-3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 159181419
• Molecular Formula: C132H172F7N23O19S5
• Molecular Weight: 2678.29 g/mol
• Exact Mass: 2676.17
• IUPAC Name: tert-butyl 4-[7-(2-fluoro-3-methoxynaphthalen-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 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-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;7-(2-fluoro-3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(F)c(O)cc4ccccc24)C3)CC1.C=CC(=O)OC(=O)C=C.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCNC2.COc1cc2ccccc2c(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCCCC3)C2)c1F.COc1cc2ccccc2c(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)OC(C)(C)C)CC3)C2)c1F.COc1cc2ccccc2c(OS(=O)(=O)C(F)(F)F)c1F.S.S.S.S
• InChI: InChI=1S/C33H43FN6O4.C30H35FN6O3.C29H36FN5O2.C22H36N6O3.C12H8F4O4S.C6H6O3.4H2S/c1-33(2,3)44-32(41)39-17-15-38(16-18-39)30-25-12-14-40(29-24-11-7-6-9-22(24)19-27(42-5)28(29)34)20-26(25)35-31(36-30)43-21-23-10-8-13-37(23)4;1-3-26(39)35-13-15-36(16-14-35)29-23-10-12-37(28-22-9-5-4-7-20(22)17-25(38)27(28)31)18-24(23)32-30(33-29)40-19-21-8-6-11-34(21)2;1-33-13-8-10-21(33)19-37-29-31-24-18-35(16-12-23(24)28(32-29)34-14-6-3-7-15-34)27-22-11-5-4-9-20(22)17-25(36-2)26(27)30;1-22(2,3)31-21(29)28-12-10-27(11-13-28)19-17-7-8-23-14-18(17)24-20(25-19)30-15-16-6-5-9-26(16)4;1-19-9-6-7-4-2-3-5-8(7)11(10(9)13)20-21(17,18)12(14,15)16;1-3-5(7)9-6(8)4-2;;;;/h6-7,9,11,19,23H,8,10,12-18,20-21H2,1-5H3;3-5,7,9,17,21,38H,1,6,8,10-16,18-19H2,2H3;4-5,9,11,17,21H,3,6-8,10,12-16,18-19H2,1-2H3;16,23H,5-15H2,1-4H3;2-6H,1H3;3-4H,1-2H2;4*1H2/t23-;2*21-;16-;;;;;;/m0000....../s1
• InChIKey: KMYCMZIZRIHMDR-ALEQGINQSA-N
• XLogP: 18.77
• TPSA: 401.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 39
• Rotatable Bonds: 27
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2678.29
LogP ≤ 5	18.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(2-fluoro-3-methoxynaphthalen-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 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-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;7-(2-fluoro-3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?

The IUPAC name of tert-butyl 4-[7-(2-fluoro-3-methoxynaphthalen-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 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-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;7-(2-fluoro-3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane (CID 159181419) is tert-butyl 4-[7-(2-fluoro-3-methoxynaphthalen-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 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-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;7-(2-fluoro-3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane.

What is the SMILES notation for tert-butyl 4-[7-(2-fluoro-3-methoxynaphthalen-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 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-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;7-(2-fluoro-3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?

The canonical SMILES for tert-butyl 4-[7-(2-fluoro-3-methoxynaphthalen-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 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-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;7-(2-fluoro-3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(F)c(O)cc4ccccc24)C3)CC1.C=CC(=O)OC(=O)C=C.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCNC2.COc1cc2ccccc2c(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCCCC3)C2)c1F.COc1cc2ccccc2c(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)OC(C)(C)C)CC3)C2)c1F.COc1cc2ccccc2c(OS(=O)(=O)C(F)(F)F)c1F.S.S.S.S.

What is the InChIKey of tert-butyl 4-[7-(2-fluoro-3-methoxynaphthalen-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 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-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;7-(2-fluoro-3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is KMYCMZIZRIHMDR-ALEQGINQSA-N. The full InChI is InChI=1S/C33H43FN6O4.C30H35FN6O3.C29H36FN5O2.C22H36N6O3.C12H8F4O4S.C6H6O3.4H2S/c1-33(2,3)44-32(41)39-17-15-38(16-18-39)30-25-12-14-40(29-24-11-7-6-9-22(24)19-27(42-5)28(29)34)20-26(25)35-31(36-30)43-21-23-10-8-13-37(23)4;1-3-26(39)35-13-15-36(16-14-35)29-23-10-12-37(28-22-9-5-4-7-20(22)17-25(38)27(28)31)18-24(23)32-30(33-29)40-19-21-8-6-11-34(21)2;1-33-13-8-10-21(33)19-37-29-31-24-18-35(16-12-23(24)28(32-29)34-14-6-3-7-15-34)27-22-11-5-4-9-20(22)17-25(36-2)26(27)30;1-22(2,3)31-21(29)28-12-10-27(11-13-28)19-17-7-8-23-14-18(17)24-20(25-19)30-15-16-6-5-9-26(16)4;1-19-9-6-7-4-2-3-5-8(7)11(10(9)13)20-21(17,18)12(14,15)16;1-3-5(7)9-6(8)4-2;;;;/h6-7,9,11,19,23H,8,10,12-18,20-21H2,1-5H3;3-5,7,9,17,21,38H,1,6,8,10-16,18-19H2,2H3;4-5,9,11,17,21H,3,6-8,10,12-16,18-19H2,1-2H3;16,23H,5-15H2,1-4H3;2-6H,1H3;3-4H,1-2H2;4*1H2/t23-;2*21-;16-;;;;;;/m0000....../s1.

What are the key properties of tert-butyl 4-[7-(2-fluoro-3-methoxynaphthalen-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 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-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;7-(2-fluoro-3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?

tert-butyl 4-[7-(2-fluoro-3-methoxynaphthalen-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 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-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;7-(2-fluoro-3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 2678.29 g/mol, XLogP of 18.77, 27 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(2-fluoro-3-methoxynaphthalen-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 4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-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;7-(2-fluoro-3-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(2-fluoro-3-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 159181419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).