7-benzyl-4-chloro-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methanol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate

C139H185ClF4N26O18S6 — CID 158640136

About 7-benzyl-4-chloro-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methanol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate

7-benzyl-4-chloro-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methanol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 158640136) has the molecular formula C139H185ClF4N26O18S6 and a molecular weight of 2812.02 g/mol. Its IUPAC name is 7-benzyl-4-chloro-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methanol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 7-benzyl-4-chloro-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methanol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate
• PubChem CID: 158640136
• Molecular Formula: C139H185ClF4N26O18S6
• Molecular Weight: 2812.02 g/mol
• Exact Mass: 2809.23
• IUPAC Name: 7-benzyl-4-chloro-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methanol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.CN1C[C@H](F)C[C@H]1CO.COc1cc(N2CCc3c(nc(S(C)=O)nc3N3CCN(C(=O)OC(C)(C)C)CC3)C2)c2ccccc2c1.COc1cc(N2CCc3c(nc(SC)nc3N3CCN(C(=O)OC(C)(C)C)CC3)C2)c2ccccc2c1.COc1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2c1.CSc1nc(Cl)c2c(n1)CN(Cc1ccccc1)CC2.CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCN(Cc1ccccc1)C2.CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCNC2
• InChI: InChI=1S/C28H35N5O4S.C28H35N5O3S.C24H33N5O2S.C17H27N5O2S.C15H16ClN3S.C12H9F3O4S.C9H18N2O2.C6H12FNO/c1-28(2,3)37-27(34)32-14-12-31(13-15-32)25-22-10-11-33(18-23(22)29-26(30-25)38(5)35)24-17-20(36-4)16-19-8-6-7-9-21(19)24;1-28(2,3)36-27(34)32-14-12-31(13-15-32)25-22-10-11-33(18-23(22)29-26(30-25)37-5)24-17-20(35-4)16-19-8-6-7-9-21(19)24;1-24(2,3)31-23(30)29-14-12-28(13-15-29)21-19-10-11-27(16-18-8-6-5-7-9-18)17-20(19)25-22(26-21)32-4;1-17(2,3)24-16(23)22-9-7-21(8-10-22)14-12-5-6-18-11-13(12)19-15(20-14)25-4;1-20-15-17-13-10-19(8-7-12(13)14(16)18-15)9-11-5-3-2-4-6-11;1-18-9-6-8-4-2-3-5-10(8)11(7-9)19-20(16,17)12(13,14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-8-3-5(7)2-6(8)4-9/h6-9,16-17H,10-15,18H2,1-5H3;6-9,16-17H,10-15,18H2,1-5H3;5-9H,10-17H2,1-4H3;18H,5-11H2,1-4H3;2-6H,7-10H2,1H3;2-7H,1H3;10H,4-7H2,1-3H3;5-6,9H,2-4H2,1H3/t;;;;;;;5-,6+/m.......1/s1
• InChIKey: IAGSPCYAPBWKEN-VHERXJGCSA-N
• XLogP: 22.03
• TPSA: 438.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 43
• Rotatable Bonds: 21
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2812.02
LogP ≤ 5	22.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 7-benzyl-4-chloro-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methanol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate?

The IUPAC name of 7-benzyl-4-chloro-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methanol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate (CID 158640136) is 7-benzyl-4-chloro-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methanol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate.

What is the SMILES notation for 7-benzyl-4-chloro-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methanol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate?

The canonical SMILES for 7-benzyl-4-chloro-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methanol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate is CC(C)(C)OC(=O)N1CCNCC1.CN1C[C@H](F)C[C@H]1CO.COc1cc(N2CCc3c(nc(S(C)=O)nc3N3CCN(C(=O)OC(C)(C)C)CC3)C2)c2ccccc2c1.COc1cc(N2CCc3c(nc(SC)nc3N3CCN(C(=O)OC(C)(C)C)CC3)C2)c2ccccc2c1.COc1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2c1.CSc1nc(Cl)c2c(n1)CN(Cc1ccccc1)CC2.CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCN(Cc1ccccc1)C2.CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCNC2.

What is the InChIKey of 7-benzyl-4-chloro-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methanol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate?

The InChIKey is IAGSPCYAPBWKEN-VHERXJGCSA-N. The full InChI is InChI=1S/C28H35N5O4S.C28H35N5O3S.C24H33N5O2S.C17H27N5O2S.C15H16ClN3S.C12H9F3O4S.C9H18N2O2.C6H12FNO/c1-28(2,3)37-27(34)32-14-12-31(13-15-32)25-22-10-11-33(18-23(22)29-26(30-25)38(5)35)24-17-20(36-4)16-19-8-6-7-9-21(19)24;1-28(2,3)36-27(34)32-14-12-31(13-15-32)25-22-10-11-33(18-23(22)29-26(30-25)37-5)24-17-20(35-4)16-19-8-6-7-9-21(19)24;1-24(2,3)31-23(30)29-14-12-28(13-15-29)21-19-10-11-27(16-18-8-6-5-7-9-18)17-20(19)25-22(26-21)32-4;1-17(2,3)24-16(23)22-9-7-21(8-10-22)14-12-5-6-18-11-13(12)19-15(20-14)25-4;1-20-15-17-13-10-19(8-7-12(13)14(16)18-15)9-11-5-3-2-4-6-11;1-18-9-6-8-4-2-3-5-10(8)11(7-9)19-20(16,17)12(13,14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-8-3-5(7)2-6(8)4-9/h6-9,16-17H,10-15,18H2,1-5H3;6-9,16-17H,10-15,18H2,1-5H3;5-9H,10-17H2,1-4H3;18H,5-11H2,1-4H3;2-6H,7-10H2,1H3;2-7H,1H3;10H,4-7H2,1-3H3;5-6,9H,2-4H2,1H3/t;;;;;;;5-,6+/m.......1/s1.

What are the key properties of 7-benzyl-4-chloro-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methanol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate?

7-benzyl-4-chloro-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methanol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 2812.02 g/mol, XLogP of 22.03, 21 rotatable bonds, 3 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-4-chloro-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(3-methoxynaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methanol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 158640136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).