tert-butyl 4-[2-(1-iodosulfanyl-3-methylindol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C36H45IN6O2S — CID 129113309

About tert-butyl 4-[2-(1-iodosulfanyl-3-methylindol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[2-(1-iodosulfanyl-3-methylindol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 129113309) has the molecular formula C36H45IN6O2S and a molecular weight of 752.77 g/mol. Its IUPAC name is tert-butyl 4-[2-(1-iodosulfanyl-3-methylindol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(1-iodosulfanyl-3-methylindol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 129113309
• Molecular Formula: C36H45IN6O2S
• Molecular Weight: 752.77 g/mol
• Exact Mass: 752.24
• IUPAC Name: tert-butyl 4-[2-(1-iodosulfanyl-3-methylindol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: Cc1ccc(C(C)C)cc1N1CCc2nc(-c3cccc4c3c(C)cn4SI)nc(N3CCN(C(=O)OC(C)(C)C)CC3C)c2C1
• InChI: InChI=1S/C36H45IN6O2S/c1-22(2)26-13-12-23(3)31(18-26)40-15-14-29-28(21-40)34(42-17-16-41(20-25(42)5)35(44)45-36(6,7)8)39-33(38-29)27-10-9-11-30-32(27)24(4)19-43(30)46-37/h9-13,18-19,22,25H,14-17,20-21H2,1-8H3
• InChIKey: IBUCMBQDQWGMBH-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 66.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.77
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1-iodosulfanyl-3-methylindol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(1-iodosulfanyl-3-methylindol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 129113309) is tert-butyl 4-[2-(1-iodosulfanyl-3-methylindol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(1-iodosulfanyl-3-methylindol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(1-iodosulfanyl-3-methylindol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1ccc(C(C)C)cc1N1CCc2nc(-c3cccc4c3c(C)cn4SI)nc(N3CCN(C(=O)OC(C)(C)C)CC3C)c2C1.

What is the InChIKey of tert-butyl 4-[2-(1-iodosulfanyl-3-methylindol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is IBUCMBQDQWGMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45IN6O2S/c1-22(2)26-13-12-23(3)31(18-26)40-15-14-29-28(21-40)34(42-17-16-41(20-25(42)5)35(44)45-36(6,7)8)39-33(38-29)27-10-9-11-30-32(27)24(4)19-43(30)46-37/h9-13,18-19,22,25H,14-17,20-21H2,1-8H3.

What are the key properties of tert-butyl 4-[2-(1-iodosulfanyl-3-methylindol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl 4-[2-(1-iodosulfanyl-3-methylindol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 752.77 g/mol, XLogP of 8.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(1-iodosulfanyl-3-methylindol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 129113309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).