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

C29H40N6O6 — CID 154678210

About tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)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-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 154678210) has the molecular formula C29H40N6O6 and a molecular weight of 568.68 g/mol. Its IUPAC name is tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)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-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 154678210
• Molecular Formula: C29H40N6O6
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.30
• IUPAC Name: tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: COC(Cc1c(-c2cnn(C(CC#N)=C3CCCC3)c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C29H40N6O6/c1-28(2,3)40-26(36)35(27(37)41-29(4,5)6)25-21(15-23(38-7)39-8)24(31-18-32-25)20-16-33-34(17-20)22(13-14-30)19-11-9-10-12-19/h16-18,23H,9-13,15H2,1-8H3
• InChIKey: QQGNKSGROBKRJZ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 141.69 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	5.88
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-dimethoxyethyl)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-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 154678210) is tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)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-dimethoxyethyl)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-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COC(Cc1c(-c2cnn(C(CC#N)=C3CCCC3)c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC.

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

The InChIKey is QQGNKSGROBKRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O6/c1-28(2,3)40-26(36)35(27(37)41-29(4,5)6)25-21(15-23(38-7)39-8)24(31-18-32-25)20-16-33-34(17-20)22(13-14-30)19-11-9-10-12-19/h16-18,23H,9-13,15H2,1-8H3.

What are the key properties of tert-butyl N-[6-[1-(2-cyano-1-cyclopentylideneethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)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-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 568.68 g/mol, XLogP of 5.88, 8 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-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 154678210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).