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

C29H44N6O6 — CID 154678215

About acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 154678215) has the molecular formula C29H44N6O6 and a molecular weight of 572.71 g/mol. Its IUPAC name is acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 154678215
• Molecular Formula: C29H44N6O6
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.33
• IUPAC Name: acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC#N.COC(Cc1c(-c2cnn(CC3CCCC3)c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C27H41N5O6.C2H3N/c1-26(2,3)37-24(33)32(25(34)38-27(4,5)6)23-20(13-21(35-7)36-8)22(28-17-29-23)19-14-30-31(16-19)15-18-11-9-10-12-18;1-2-3/h14,16-18,21H,9-13,15H2,1-8H3;1H3
• InChIKey: LBZOJZTVKLBPDY-UHFFFAOYSA-N
• XLogP: 5.90
• 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	572.71
LogP ≤ 5	5.90
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 acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 154678215) is acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC#N.COC(Cc1c(-c2cnn(CC3CCCC3)c2)ncnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC.

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

The InChIKey is LBZOJZTVKLBPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O6.C2H3N/c1-26(2,3)37-24(33)32(25(34)38-27(4,5)6)23-20(13-21(35-7)36-8)22(28-17-29-23)19-14-30-31(16-19)15-18-11-9-10-12-18;1-2-3/h14,16-18,21H,9-13,15H2,1-8H3;1H3.

What are the key properties of acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 572.71 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;tert-butyl N-[6-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 154678215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).