benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[7-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]heptyl]carbamate

C47H59ClN10O6S — CID 175690814

About benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[7-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]heptyl]carbamate

benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[7-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]heptyl]carbamate (PubChem CID 175690814) has the molecular formula C47H59ClN10O6S and a molecular weight of 927.57 g/mol. Its IUPAC name is benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[7-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]heptyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[7-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]heptyl]carbamate
• PubChem CID: 175690814
• Molecular Formula: C47H59ClN10O6S
• Molecular Weight: 927.57 g/mol
• Exact Mass: 926.40
• IUPAC Name: benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[7-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]heptyl]carbamate
• SMILES: Cn1ncc(-c2nc(NC3CCC(N(CCCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)C(=O)OCc4ccccc4)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C47H59ClN10O6S/c1-56-39(22-30-12-13-30)36(25-52-56)42-37(48)26-51-46(55-42)53-33-14-16-34(17-15-33)57(47(63)64-29-31-10-6-5-7-11-31)21-9-4-2-3-8-20-49-27-41(60)50-24-35-23-32-28-58(45(62)43(32)65-35)38-18-19-40(59)54-44(38)61/h5-7,10-11,23,25-26,30,33-34,38,49H,2-4,8-9,12-22,24,27-29H2,1H3,(H,50,60)(H,51,53,55)(H,54,59,61)
• InChIKey: HZHUZMUKBIWSCV-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 192.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.57
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
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 benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[7-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]heptyl]carbamate?

The IUPAC name of benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[7-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]heptyl]carbamate (CID 175690814) is benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[7-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]heptyl]carbamate.

What is the SMILES notation for benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[7-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]heptyl]carbamate?

The canonical SMILES for benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[7-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]heptyl]carbamate is Cn1ncc(-c2nc(NC3CCC(N(CCCCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)C(=O)OCc4ccccc4)CC3)ncc2Cl)c1CC1CC1.

What is the InChIKey of benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[7-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]heptyl]carbamate?

The InChIKey is HZHUZMUKBIWSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59ClN10O6S/c1-56-39(22-30-12-13-30)36(25-52-56)42-37(48)26-51-46(55-42)53-33-14-16-34(17-15-33)57(47(63)64-29-31-10-6-5-7-11-31)21-9-4-2-3-8-20-49-27-41(60)50-24-35-23-32-28-58(45(62)43(32)65-35)38-18-19-40(59)54-44(38)61/h5-7,10-11,23,25-26,30,33-34,38,49H,2-4,8-9,12-22,24,27-29H2,1H3,(H,50,60)(H,51,53,55)(H,54,59,61).

What are the key properties of benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[7-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]heptyl]carbamate?

benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[7-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]heptyl]carbamate has a molecular weight of 927.57 g/mol, XLogP of 6.52, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[7-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]heptyl]carbamate is sourced from PubChem (CID 175690814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).