tert-butyl 7-[5-cyano-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C35H46N8O4 — CID 146317688

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

tert-butyl 7-[5-cyano-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 146317688) has the molecular formula C35H46N8O4 and a molecular weight of 642.81 g/mol. Its IUPAC name is tert-butyl 7-[5-cyano-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[5-cyano-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• PubChem CID: 146317688
• Molecular Formula: C35H46N8O4
• Molecular Weight: 642.81 g/mol
• Exact Mass: 642.36
• IUPAC Name: tert-butyl 7-[5-cyano-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• SMILES: Cc1ccc2c(cnn2C2CCCCO2)c1-c1nc(OCCN2CCCC2)nc(N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)c1C#N
• InChI: InChI=1S/C35H46N8O4/c1-24-10-11-27-26(20-37-43(27)28-9-5-8-17-45-28)29(24)30-25(19-36)31(39-32(38-30)46-18-16-40-13-6-7-14-40)41-15-12-35(21-41)22-42(23-35)33(44)47-34(2,3)4/h10-11,20,28H,5-9,12-18,21-23H2,1-4H3
• InChIKey: JSBFHIPSXQSTBE-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 121.87 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.81
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl 7-[5-cyano-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 146317688) is tert-butyl 7-[5-cyano-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

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

The canonical SMILES for tert-butyl 7-[5-cyano-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is Cc1ccc2c(cnn2C2CCCCO2)c1-c1nc(OCCN2CCCC2)nc(N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)c1C#N.

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

The InChIKey is JSBFHIPSXQSTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N8O4/c1-24-10-11-27-26(20-37-43(27)28-9-5-8-17-45-28)29(24)30-25(19-36)31(39-32(38-30)46-18-16-40-13-6-7-14-40)41-15-12-35(21-41)22-42(23-35)33(44)47-34(2,3)4/h10-11,20,28H,5-9,12-18,21-23H2,1-4H3.

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

tert-butyl 7-[5-cyano-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 642.81 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-cyano-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(2-pyrrolidin-1-ylethoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 146317688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).