tert-butyl 6-[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C34H46N10O3 — CID 166459660

About tert-butyl 6-[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166459660) has the molecular formula C34H46N10O3 and a molecular weight of 642.81 g/mol. Its IUPAC name is tert-butyl 6-[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 166459660
• Molecular Formula: C34H46N10O3
• Molecular Weight: 642.81 g/mol
• Exact Mass: 642.38
• IUPAC Name: tert-butyl 6-[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: CNc1nnc(-c2ccccc2O)cc1N1CCN(c2ncc(N3CCN(C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)CC3)cn2)CC1
• InChI: InChI=1S/C34H46N10O3/c1-33(2,3)47-32(46)44-22-34(23-44)18-24(19-34)40-9-11-41(12-10-40)25-20-36-31(37-21-25)43-15-13-42(14-16-43)28-17-27(38-39-30(28)35-4)26-7-5-6-8-29(26)45/h5-8,17,20-21,24,45H,9-16,18-19,22-23H2,1-4H3,(H,35,39)
• InChIKey: UGNQBDGJCMNCFP-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 126.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.81
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 166459660) is tert-butyl 6-[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CNc1nnc(-c2ccccc2O)cc1N1CCN(c2ncc(N3CCN(C4CC5(C4)CN(C(=O)OC(C)(C)C)C5)CC3)cn2)CC1.

What is the InChIKey of tert-butyl 6-[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is UGNQBDGJCMNCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N10O3/c1-33(2,3)47-32(46)44-22-34(23-44)18-24(19-34)40-9-11-41(12-10-40)25-20-36-31(37-21-25)43-15-13-42(14-16-43)28-17-27(38-39-30(28)35-4)26-7-5-6-8-29(26)45/h5-8,17,20-21,24,45H,9-16,18-19,22-23H2,1-4H3,(H,35,39).

What are the key properties of tert-butyl 6-[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 642.81 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166459660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).