[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid

C39H48FN11O8S — CID 146345197

About [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid

[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid (PubChem CID 146345197) has the molecular formula C39H48FN11O8S and a molecular weight of 849.95 g/mol. Its IUPAC name is [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid
• PubChem CID: 146345197
• Molecular Formula: C39H48FN11O8S
• Molecular Weight: 849.95 g/mol
• Exact Mass: 849.34
• IUPAC Name: [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid
• SMILES: Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C(=O)O)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C39H48FN11O8S/c1-49-29(14-21-4-5-21)26(17-45-49)33-27(40)18-44-38(48-33)46-22-6-8-23(9-7-22)50(39(58)59)20-32(54)42-13-3-2-12-41-19-31(53)43-16-24-15-25-34(60-24)37(57)51(36(25)56)28-10-11-30(52)47-35(28)55/h15,17-18,21-23,28,41H,2-14,16,19-20H2,1H3,(H,42,54)(H,43,53)(H,58,59)(H,44,46,48)(H,47,52,55)
• InChIKey: IVPDYHBLAKFMQS-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 249.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.95
LogP ≤ 5	1.94
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 [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid?

The IUPAC name of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid (CID 146345197) is [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid.

What is the SMILES notation for [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid?

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

What is the InChIKey of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid?

The InChIKey is IVPDYHBLAKFMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48FN11O8S/c1-49-29(14-21-4-5-21)26(17-45-49)33-27(40)18-44-38(48-33)46-22-6-8-23(9-7-22)50(39(58)59)20-32(54)42-13-3-2-12-41-19-31(53)43-16-24-15-25-34(60-24)37(57)51(36(25)56)28-10-11-30(52)47-35(28)55/h15,17-18,21-23,28,41H,2-14,16,19-20H2,1H3,(H,42,54)(H,43,53)(H,58,59)(H,44,46,48)(H,47,52,55).

What are the key properties of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid?

[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid has a molecular weight of 849.95 g/mol, XLogP of 1.94, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 146345197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).