tert-butyl 7-[7-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C31H41N7O3 — CID 170548477

About tert-butyl 7-[7-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[7-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 170548477) has the molecular formula C31H41N7O3 and a molecular weight of 559.72 g/mol. Its IUPAC name is tert-butyl 7-[7-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• PubChem CID: 170548477
• Molecular Formula: C31H41N7O3
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.33
• IUPAC Name: tert-butyl 7-[7-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• SMILES: Cc1ccc2c(cnn2C2CCCCO2)c1-c1nc(N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)nc2c1CCN2C
• InChI: InChI=1S/C31H41N7O3/c1-20-9-10-23-22(16-32-38(23)24-8-6-7-15-40-24)25(20)26-21-11-13-35(5)27(21)34-28(33-26)36-14-12-31(17-36)18-37(19-31)29(39)41-30(2,3)4/h9-10,16,24H,6-8,11-15,17-19H2,1-5H3
• InChIKey: XDFAJRGKWVQWBY-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 88.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 7-[7-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 170548477) is tert-butyl 7-[7-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[7-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[7-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is Cc1ccc2c(cnn2C2CCCCO2)c1-c1nc(N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)nc2c1CCN2C.

What is the InChIKey of tert-butyl 7-[7-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The InChIKey is XDFAJRGKWVQWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O3/c1-20-9-10-23-22(16-32-38(23)24-8-6-7-15-40-24)25(20)26-21-11-13-35(5)27(21)34-28(33-26)36-14-12-31(17-36)18-37(19-31)29(39)41-30(2,3)4/h9-10,16,24H,6-8,11-15,17-19H2,1-5H3.

What are the key properties of tert-butyl 7-[7-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

tert-butyl 7-[7-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 559.72 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 170548477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).