tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C31H44N6O6 — CID 154678218

About tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 154678218) has the molecular formula C31H44N6O6 and a molecular weight of 596.73 g/mol. Its IUPAC name is tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 154678218
• Molecular Formula: C31H44N6O6
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.33
• IUPAC Name: tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CCOC(Cc1c(-c2cnn(C(CC#N)=C3CCCC3)c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC
• InChI: InChI=1S/C31H44N6O6/c1-9-40-25(41-10-2)17-23-26(22-18-35-36(19-22)24(15-16-32)21-13-11-12-14-21)33-20-34-27(23)37(28(38)42-30(3,4)5)29(39)43-31(6,7)8/h18-20,25H,9-15,17H2,1-8H3
• InChIKey: QZBQWRMNEWEXHD-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 141.69 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 154678218) is tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCOC(Cc1c(-c2cnn(C(CC#N)=C3CCCC3)c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC.

What is the InChIKey of tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is QZBQWRMNEWEXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O6/c1-9-40-25(41-10-2)17-23-26(22-18-35-36(19-22)24(15-16-32)21-13-11-12-14-21)33-20-34-27(23)37(28(38)42-30(3,4)5)29(39)43-31(6,7)8/h18-20,25H,9-15,17H2,1-8H3.

What are the key properties of tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 596.73 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 154678218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).