7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-bromo-1-fluoro-3-methoxybenzene;tert-butyl (3S)-4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane

C114H180BrCl3FN23O12S7 — CID 157252709

About 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-bromo-1-fluoro-3-methoxybenzene;tert-butyl (3S)-4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane

7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-bromo-1-fluoro-3-methoxybenzene;tert-butyl (3S)-4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane (PubChem CID 157252709) has the molecular formula C114H180BrCl3FN23O12S7 and a molecular weight of 2494.57 g/mol. Its IUPAC name is 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-bromo-1-fluoro-3-methoxybenzene;tert-butyl (3S)-4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane.

Molecular Properties

• Compound Name: 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-bromo-1-fluoro-3-methoxybenzene;tert-butyl (3S)-4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane
• PubChem CID: 157252709
• Molecular Formula: C114H180BrCl3FN23O12S7
• Molecular Weight: 2494.57 g/mol
• Exact Mass: 2490.05
• IUPAC Name: 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-bromo-1-fluoro-3-methoxybenzene;tert-butyl (3S)-4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane
• SMILES: CN1CCC[C@H]1CO.COc1cccc(F)c1Br.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(Cl)nc2c1CCN(Cc1ccccc1)C2.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(OC[C@@H]2CCCN2C)nc2c1CCN(Cc1ccccc1)C2.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(OC[C@@H]2CCCN2C)nc2c1CCNC2.Clc1nc(Cl)c2c(n1)CN(Cc1ccccc1)CC2.S.S.S.S.S.S.S
• InChI: InChI=1S/C30H44N6O3.C24H32ClN5O2.C23H38N6O3.C14H13Cl2N3.C10H20N2O2.C7H6BrFO.C6H13NO.7H2S/c1-22-18-35(29(37)39-30(2,3)4)16-17-36(22)27-25-13-15-34(19-23-10-7-6-8-11-23)20-26(25)31-28(32-27)38-21-24-12-9-14-33(24)5;1-17-14-29(23(31)32-24(2,3)4)12-13-30(17)21-19-10-11-28(15-18-8-6-5-7-9-18)16-20(19)26-22(25)27-21;1-16-14-28(22(30)32-23(2,3)4)11-12-29(16)20-18-8-9-24-13-19(18)25-21(26-20)31-15-17-7-6-10-27(17)5;15-13-11-6-7-19(8-10-4-2-1-3-5-10)9-12(11)17-14(16)18-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-10-6-4-2-3-5(9)7(6)8;1-7-4-2-3-6(7)5-8;;;;;;;/h6-8,10-11,22,24H,9,12-21H2,1-5H3;5-9,17H,10-16H2,1-4H3;16-17,24H,6-15H2,1-5H3;1-5H,6-9H2;8,11H,5-7H2,1-4H3;2-4H,1H3;6,8H,2-5H2,1H3;7*1H2/t22-,24-;17-;16-,17-;;8-;;6-;;;;;;;/m000.0.0......./s1
• InChIKey: AWNFGQOOFAOQNM-DYEXZLCNSA-N
• XLogP: 18.14
• TPSA: 322.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2494.57
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-bromo-1-fluoro-3-methoxybenzene;tert-butyl (3S)-4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane?

The IUPAC name of 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-bromo-1-fluoro-3-methoxybenzene;tert-butyl (3S)-4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane (CID 157252709) is 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-bromo-1-fluoro-3-methoxybenzene;tert-butyl (3S)-4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane.

What is the SMILES notation for 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-bromo-1-fluoro-3-methoxybenzene;tert-butyl (3S)-4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane?

The canonical SMILES for 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-bromo-1-fluoro-3-methoxybenzene;tert-butyl (3S)-4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane is CN1CCC[C@H]1CO.COc1cccc(F)c1Br.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(Cl)nc2c1CCN(Cc1ccccc1)C2.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(OC[C@@H]2CCCN2C)nc2c1CCN(Cc1ccccc1)C2.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(OC[C@@H]2CCCN2C)nc2c1CCNC2.Clc1nc(Cl)c2c(n1)CN(Cc1ccccc1)CC2.S.S.S.S.S.S.S.

What is the InChIKey of 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-bromo-1-fluoro-3-methoxybenzene;tert-butyl (3S)-4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane?

The InChIKey is AWNFGQOOFAOQNM-DYEXZLCNSA-N. The full InChI is InChI=1S/C30H44N6O3.C24H32ClN5O2.C23H38N6O3.C14H13Cl2N3.C10H20N2O2.C7H6BrFO.C6H13NO.7H2S/c1-22-18-35(29(37)39-30(2,3)4)16-17-36(22)27-25-13-15-34(19-23-10-7-6-8-11-23)20-26(25)31-28(32-27)38-21-24-12-9-14-33(24)5;1-17-14-29(23(31)32-24(2,3)4)12-13-30(17)21-19-10-11-28(15-18-8-6-5-7-9-18)16-20(19)26-22(25)27-21;1-16-14-28(22(30)32-23(2,3)4)11-12-29(16)20-18-8-9-24-13-19(18)25-21(26-20)31-15-17-7-6-10-27(17)5;15-13-11-6-7-19(8-10-4-2-1-3-5-10)9-12(11)17-14(16)18-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-10-6-4-2-3-5(9)7(6)8;1-7-4-2-3-6(7)5-8;;;;;;;/h6-8,10-11,22,24H,9,12-21H2,1-5H3;5-9,17H,10-16H2,1-4H3;16-17,24H,6-15H2,1-5H3;1-5H,6-9H2;8,11H,5-7H2,1-4H3;2-4H,1H3;6,8H,2-5H2,1H3;7*1H2/t22-,24-;17-;16-,17-;;8-;;6-;;;;;;;/m000.0.0......./s1.

What are the key properties of 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-bromo-1-fluoro-3-methoxybenzene;tert-butyl (3S)-4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane?

7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-bromo-1-fluoro-3-methoxybenzene;tert-butyl (3S)-4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane has a molecular weight of 2494.57 g/mol, XLogP of 18.14, 17 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-bromo-1-fluoro-3-methoxybenzene;tert-butyl (3S)-4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;sulfane is sourced from PubChem (CID 157252709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).