tert-butyl N-[2-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)-(cyanomethoxy)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate

C29H35N7O3 — CID 156891315

About tert-butyl N-[2-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)-(cyanomethoxy)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate

tert-butyl N-[2-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)-(cyanomethoxy)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate (PubChem CID 156891315) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)-(cyanomethoxy)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)-(cyanomethoxy)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate
• PubChem CID: 156891315
• Molecular Formula: C29H35N7O3
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.28
• IUPAC Name: tert-butyl N-[2-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)-(cyanomethoxy)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate
• SMILES: Cn1nc(C(C)(C)C)cc1C(OCC#N)c1cc(C#N)ccc1-c1ncc(CCNC(=O)OC(C)(C)C)cn1
• InChI: InChI=1S/C29H35N7O3/c1-28(2,3)24-15-23(36(7)35-24)25(38-13-11-30)22-14-19(16-31)8-9-21(22)26-33-17-20(18-34-26)10-12-32-27(37)39-29(4,5)6/h8-9,14-15,17-18,25H,10,12-13H2,1-7H3,(H,32,37)
• InChIKey: MYGPXVMKCFIZBI-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 138.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)-(cyanomethoxy)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)-(cyanomethoxy)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate (CID 156891315) is tert-butyl N-[2-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)-(cyanomethoxy)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)-(cyanomethoxy)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)-(cyanomethoxy)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate is Cn1nc(C(C)(C)C)cc1C(OCC#N)c1cc(C#N)ccc1-c1ncc(CCNC(=O)OC(C)(C)C)cn1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)-(cyanomethoxy)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate?

The InChIKey is MYGPXVMKCFIZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-28(2,3)24-15-23(36(7)35-24)25(38-13-11-30)22-14-19(16-31)8-9-21(22)26-33-17-20(18-34-26)10-12-32-27(37)39-29(4,5)6/h8-9,14-15,17-18,25H,10,12-13H2,1-7H3,(H,32,37).

What are the key properties of tert-butyl N-[2-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)-(cyanomethoxy)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)-(cyanomethoxy)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate has a molecular weight of 529.65 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)-(cyanomethoxy)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate is sourced from PubChem (CID 156891315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).