5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentyl N-tert-butylcarbamate

C30H47FN8O3 — CID 153449851

About 5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentyl N-tert-butylcarbamate

5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentyl N-tert-butylcarbamate (PubChem CID 153449851) has the molecular formula C30H47FN8O3 and a molecular weight of 586.76 g/mol. Its IUPAC name is 5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentyl N-tert-butylcarbamate.

Molecular Properties

• Compound Name: 5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentyl N-tert-butylcarbamate
• PubChem CID: 153449851
• Molecular Formula: C30H47FN8O3
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.38
• IUPAC Name: 5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentyl N-tert-butylcarbamate
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCCCCOC(=O)NC(C)(C)C)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C30H47FN8O3/c1-30(2,3)38-29(41)42-15-7-5-6-14-32-26(40)19-33-21-10-12-22(13-11-21)36-28-34-18-24(31)27(37-28)23-17-35-39(4)25(23)16-20-8-9-20/h17-18,20-22,33H,5-16,19H2,1-4H3,(H,32,40)(H,38,41)(H,34,36,37)
• InChIKey: BNNUQUVHLJAPIR-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 135.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentyl N-tert-butylcarbamate?

The IUPAC name of 5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentyl N-tert-butylcarbamate (CID 153449851) is 5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentyl N-tert-butylcarbamate.

What is the SMILES notation for 5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentyl N-tert-butylcarbamate?

The canonical SMILES for 5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentyl N-tert-butylcarbamate is Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCCCCOC(=O)NC(C)(C)C)CC3)ncc2F)c1CC1CC1.

What is the InChIKey of 5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentyl N-tert-butylcarbamate?

The InChIKey is BNNUQUVHLJAPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47FN8O3/c1-30(2,3)38-29(41)42-15-7-5-6-14-32-26(40)19-33-21-10-12-22(13-11-21)36-28-34-18-24(31)27(37-28)23-17-35-39(4)25(23)16-20-8-9-20/h17-18,20-22,33H,5-16,19H2,1-4H3,(H,32,40)(H,38,41)(H,34,36,37).

What are the key properties of 5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentyl N-tert-butylcarbamate?

5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentyl N-tert-butylcarbamate has a molecular weight of 586.76 g/mol, XLogP of 4.09, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]pentyl N-tert-butylcarbamate is sourced from PubChem (CID 153449851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).