2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide

C38H48FN11O6S — CID 146319782

About 2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide

2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide (PubChem CID 146319782) has the molecular formula C38H48FN11O6S and a molecular weight of 805.94 g/mol. Its IUPAC name is 2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide
• PubChem CID: 146319782
• Molecular Formula: C38H48FN11O6S
• Molecular Weight: 805.94 g/mol
• Exact Mass: 805.35
• IUPAC Name: 2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C38H48FN11O6S/c1-49-29(14-21-4-5-21)26(17-45-49)33-27(39)18-44-38(48-33)46-23-8-6-22(7-9-23)42-20-32(53)41-13-3-2-12-40-19-31(52)43-16-24-15-25-34(57-24)37(56)50(36(25)55)28-10-11-30(51)47-35(28)54/h15,17-18,21-23,28,40,42H,2-14,16,19-20H2,1H3,(H,41,53)(H,43,52)(H,44,46,48)(H,47,51,54)
• InChIKey: VAUZHXRLRNBCEC-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 221.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.94
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

The IUPAC name of 2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide (CID 146319782) is 2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

The canonical SMILES for 2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide is Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)ncc2F)c1CC1CC1.

What is the InChIKey of 2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

The InChIKey is VAUZHXRLRNBCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48FN11O6S/c1-49-29(14-21-4-5-21)26(17-45-49)33-27(39)18-44-38(48-33)46-23-8-6-22(7-9-23)42-20-32(53)41-13-3-2-12-40-19-31(52)43-16-24-15-25-34(57-24)37(56)50(36(25)55)28-10-11-30(51)47-35(28)54/h15,17-18,21-23,28,40,42H,2-14,16,19-20H2,1H3,(H,41,53)(H,43,52)(H,44,46,48)(H,47,51,54).

What are the key properties of 2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide?

2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide has a molecular weight of 805.94 g/mol, XLogP of 1.55, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 146319782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).