tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate

C32H44N6O5S — CID 167526322

About tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 167526322) has the molecular formula C32H44N6O5S and a molecular weight of 624.81 g/mol. Its IUPAC name is tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 167526322
• Molecular Formula: C32H44N6O5S
• Molecular Weight: 624.81 g/mol
• Exact Mass: 624.31
• IUPAC Name: tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1ccc2c(cnn2C2CCCCO2)c1C1CCCc2c(nc(S(C)(=O)=O)nc2N2CCN(C(=O)OC(C)(C)C)CC2)C1
• InChI: InChI=1S/C32H44N6O5S/c1-21-12-13-26-24(20-33-38(26)27-11-6-7-18-42-27)28(21)22-9-8-10-23-25(19-22)34-30(44(5,40)41)35-29(23)36-14-16-37(17-15-36)31(39)43-32(2,3)4/h12-13,20,22,27H,6-11,14-19H2,1-5H3
• InChIKey: ACXFORXCWWFUNN-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 119.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.81
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 167526322) is tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1ccc2c(cnn2C2CCCCO2)c1C1CCCc2c(nc(S(C)(=O)=O)nc2N2CCN(C(=O)OC(C)(C)C)CC2)C1.

What is the InChIKey of tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is ACXFORXCWWFUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O5S/c1-21-12-13-26-24(20-33-38(26)27-11-6-7-18-42-27)28(21)22-9-8-10-23-25(19-22)34-30(44(5,40)41)35-29(23)36-14-16-37(17-15-36)31(39)43-32(2,3)4/h12-13,20,22,27H,6-11,14-19H2,1-5H3.

What are the key properties of tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 624.81 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167526322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).