[3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate

C33H44N8O4S — CID 68609664

About [3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate

[3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate (PubChem CID 68609664) has the molecular formula C33H44N8O4S and a molecular weight of 648.83 g/mol. Its IUPAC name is [3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate
• PubChem CID: 68609664
• Molecular Formula: C33H44N8O4S
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.32
• IUPAC Name: [3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC(N3Cc4sccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc2cn[nH]c12
• InChI: InChI=1S/C33H44N8O4S/c1-22-17-23(18-24-20-34-36-30(22)24)19-28(31(42)39-8-3-25(4-9-39)38-14-12-37(2)13-15-38)45-33(44)40-10-5-26(6-11-40)41-21-29-27(7-16-46-29)35-32(41)43/h7,16-18,20,25-26,28H,3-6,8-15,19,21H2,1-2H3,(H,34,36)(H,35,43)
• InChIKey: XOVUAEJWYUYKEU-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 117.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate (CID 68609664) is [3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3Cc4sccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc2cn[nH]c12.

What is the InChIKey of [3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate?

The InChIKey is XOVUAEJWYUYKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O4S/c1-22-17-23(18-24-20-34-36-30(22)24)19-28(31(42)39-8-3-25(4-9-39)38-14-12-37(2)13-15-38)45-33(44)40-10-5-26(6-11-40)41-21-29-27(7-16-46-29)35-32(41)43/h7,16-18,20,25-26,28H,3-6,8-15,19,21H2,1-2H3,(H,34,36)(H,35,43).

What are the key properties of [3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate?

[3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate has a molecular weight of 648.83 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68609664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).