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

C40H52FN11O7S — CID 146345209

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

[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamic acid (PubChem CID 146345209) has the molecular formula C40H52FN11O7S and a molecular weight of 849.99 g/mol. Its IUPAC name is [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamic acid
• PubChem CID: 146345209
• Molecular Formula: C40H52FN11O7S
• Molecular Weight: 849.99 g/mol
• Exact Mass: 849.38
• IUPAC Name: [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamic acid
• SMILES: Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)C(=O)O)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C40H52FN11O7S/c1-50-31(15-23-5-6-23)28(18-46-50)35-29(41)19-45-39(49-35)47-25-7-9-26(10-8-25)51(40(58)59)22-34(55)43-14-4-2-3-13-42-20-33(54)44-17-27-16-24-21-52(38(57)36(24)60-27)30-11-12-32(53)48-37(30)56/h16,18-19,23,25-26,30,42H,2-15,17,20-22H2,1H3,(H,43,55)(H,44,54)(H,58,59)(H,45,47,49)(H,48,53,56)
• InChIKey: GIPYHFFXCXEWMT-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 232.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.99
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamic acid?

The IUPAC name of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamic acid (CID 146345209) is [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-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-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamic acid?

The canonical SMILES for [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamic acid is Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)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-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamic acid?

The InChIKey is GIPYHFFXCXEWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52FN11O7S/c1-50-31(15-23-5-6-23)28(18-46-50)35-29(41)19-45-39(49-35)47-25-7-9-26(10-8-25)51(40(58)59)22-34(55)43-14-4-2-3-13-42-20-33(54)44-17-27-16-24-21-52(38(57)36(24)60-27)30-11-12-32(53)48-37(30)56/h16,18-19,23,25-26,30,42H,2-15,17,20-22H2,1H3,(H,43,55)(H,44,54)(H,58,59)(H,45,47,49)(H,48,53,56).

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

[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamic acid has a molecular weight of 849.99 g/mol, XLogP of 2.69, 19 rotatable bonds, 6 hydrogen bond donors, and 13 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-[5-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]pentylamino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 146345209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).