N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methyloct-7-ynamide

C45H48ClN7O8S — CID 156841636

About N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methyloct-7-ynamide

N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methyloct-7-ynamide (PubChem CID 156841636) has the molecular formula C45H48ClN7O8S and a molecular weight of 882.44 g/mol. Its IUPAC name is N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methyloct-7-ynamide.

Molecular Properties

• Compound Name: N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methyloct-7-ynamide
• PubChem CID: 156841636
• Molecular Formula: C45H48ClN7O8S
• Molecular Weight: 882.44 g/mol
• Exact Mass: 881.30
• IUPAC Name: N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methyloct-7-ynamide
• SMILES: COc1cc(CCN(C)C(=O)CCCCCC#Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C45H48ClN7O8S/c1-27(2)62(59,60)37-18-12-11-17-33(37)48-41-32(46)26-47-45(51-41)49-34-24-28(3)30(25-36(34)61-5)22-23-52(4)39(55)19-10-8-6-7-9-14-29-15-13-16-31-40(29)44(58)53(43(31)57)35-20-21-38(54)50-42(35)56/h11-13,15-18,24-27,35H,6-8,10,19-23H2,1-5H3,(H,50,54,56)(H2,47,48,49,51)
• InChIKey: UPURLUASODLPDT-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 197.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.44
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methyloct-7-ynamide?

The IUPAC name of N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methyloct-7-ynamide (CID 156841636) is N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methyloct-7-ynamide.

What is the SMILES notation for N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methyloct-7-ynamide?

The canonical SMILES for N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methyloct-7-ynamide is COc1cc(CCN(C)C(=O)CCCCCC#Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methyloct-7-ynamide?

The InChIKey is UPURLUASODLPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48ClN7O8S/c1-27(2)62(59,60)37-18-12-11-17-33(37)48-41-32(46)26-47-45(51-41)49-34-24-28(3)30(25-36(34)61-5)22-23-52(4)39(55)19-10-8-6-7-9-14-29-15-13-16-31-40(29)44(58)53(43(31)57)35-20-21-38(54)50-42(35)56/h11-13,15-18,24-27,35H,6-8,10,19-23H2,1-5H3,(H,50,54,56)(H2,47,48,49,51).

What are the key properties of N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methyloct-7-ynamide?

N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methyloct-7-ynamide has a molecular weight of 882.44 g/mol, XLogP of 6.52, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]ethyl]-8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methyloct-7-ynamide is sourced from PubChem (CID 156841636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).