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

C29H45FN8O3 — CID 153449862

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

4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butyl N-tert-butylcarbamate (PubChem CID 153449862) has the molecular formula C29H45FN8O3 and a molecular weight of 572.73 g/mol. Its IUPAC name is 4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butyl N-tert-butylcarbamate.

Molecular Properties

• Compound Name: 4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butyl N-tert-butylcarbamate
• PubChem CID: 153449862
• Molecular Formula: C29H45FN8O3
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.36
• IUPAC Name: 4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butyl N-tert-butylcarbamate
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCCCOC(=O)NC(C)(C)C)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C29H45FN8O3/c1-29(2,3)37-28(40)41-14-6-5-13-31-25(39)18-32-20-9-11-21(12-10-20)35-27-33-17-23(30)26(36-27)22-16-34-38(4)24(22)15-19-7-8-19/h16-17,19-21,32H,5-15,18H2,1-4H3,(H,31,39)(H,37,40)(H,33,35,36)
• InChIKey: IWMBJMOZVATHPP-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 135.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	3.70
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 4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butyl N-tert-butylcarbamate?

The IUPAC name of 4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butyl N-tert-butylcarbamate (CID 153449862) is 4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butyl N-tert-butylcarbamate.

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

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

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

The InChIKey is IWMBJMOZVATHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45FN8O3/c1-29(2,3)37-28(40)41-14-6-5-13-31-25(39)18-32-20-9-11-21(12-10-20)35-27-33-17-23(30)26(36-27)22-16-34-38(4)24(22)15-19-7-8-19/h16-17,19-21,32H,5-15,18H2,1-4H3,(H,31,39)(H,37,40)(H,33,35,36).

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

4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butyl N-tert-butylcarbamate has a molecular weight of 572.73 g/mol, XLogP of 3.70, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butyl N-tert-butylcarbamate is sourced from PubChem (CID 153449862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).