2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[5-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]pentyl]acetamide

C38H50FN11O5S — CID 146319748

About 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[5-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]pentyl]acetamide

2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[5-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]pentyl]acetamide (PubChem CID 146319748) has the molecular formula C38H50FN11O5S and a molecular weight of 791.95 g/mol. Its IUPAC name is 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[5-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[5-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]pentyl]acetamide
• PubChem CID: 146319748
• Molecular Formula: C38H50FN11O5S
• Molecular Weight: 791.95 g/mol
• Exact Mass: 791.37
• IUPAC Name: 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[5-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]pentyl]acetamide
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCC(=O)NCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C38H50FN11O5S/c1-49-30(15-22-5-6-22)27(18-45-49)33-28(39)19-43-37(48-33)46-25-9-7-24(8-10-25)42-20-32(52)40-13-3-2-4-14-41-38(55)44-17-26-16-23-21-50(36(54)34(23)56-26)29-11-12-31(51)47-35(29)53/h16,18-19,22,24-25,29,42H,2-15,17,20-21H2,1H3,(H,40,52)(H2,41,44,55)(H,43,46,48)(H,47,51,53)
• InChIKey: YJAKIOQBPWCKJJ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 204.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.95
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[5-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]pentyl]acetamide?

The IUPAC name of 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[5-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]pentyl]acetamide (CID 146319748) is 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[5-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]pentyl]acetamide.

What is the SMILES notation for 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[5-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]pentyl]acetamide?

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

What is the InChIKey of 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[5-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]pentyl]acetamide?

The InChIKey is YJAKIOQBPWCKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50FN11O5S/c1-49-30(15-22-5-6-22)27(18-45-49)33-28(39)19-43-37(48-33)46-25-9-7-24(8-10-25)42-20-32(52)40-13-3-2-4-14-41-38(55)44-17-26-16-23-21-50(36(54)34(23)56-26)29-11-12-31(51)47-35(29)53/h16,18-19,22,24-25,29,42H,2-15,17,20-21H2,1H3,(H,40,52)(H2,41,44,55)(H,43,46,48)(H,47,51,53).

What are the key properties of 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[5-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]pentyl]acetamide?

2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[5-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]pentyl]acetamide has a molecular weight of 791.95 g/mol, XLogP of 2.89, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[5-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]pentyl]acetamide is sourced from PubChem (CID 146319748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).