1-[3-[[2-[2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]ethoxy]acetyl]amino]-4,4-dimethylpent-1-en-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C57H75ClN10O7S2 — CID 139293082

About 1-[3-[[2-[2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]ethoxy]acetyl]amino]-4,4-dimethylpent-1-en-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[3-[[2-[2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]ethoxy]acetyl]amino]-4,4-dimethylpent-1-en-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139293082) has the molecular formula C57H75ClN10O7S2 and a molecular weight of 1111.88 g/mol. Its IUPAC name is 1-[3-[[2-[2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]ethoxy]acetyl]amino]-4,4-dimethylpent-1-en-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[[2-[2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]ethoxy]acetyl]amino]-4,4-dimethylpent-1-en-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 139293082
• Molecular Formula: C57H75ClN10O7S2
• Molecular Weight: 1111.88 g/mol
• Exact Mass: 1110.50
• IUPAC Name: 1-[3-[[2-[2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]ethoxy]acetyl]amino]-4,4-dimethylpent-1-en-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C=C(C(NC(=O)COCCNC(=O)CN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1)C(C)(C)C)N1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C57H75ClN10O7S2/c1-35(2)75-48-29-43(37(5)28-46(48)64-56-61-31-44(58)54(66-56)63-45-14-11-12-16-49(45)77(72,73)36(3)4)41-21-25-67(26-22-41)32-50(69)59-23-27-74-33-51(70)65-53(57(8,9)10)39(7)68-24-13-15-47(68)55(71)60-30-40-17-19-42(20-18-40)52-38(6)62-34-76-52/h11-12,14,16-20,28-29,31,34-36,41,47,53H,7,13,15,21-27,30,32-33H2,1-6,8-10H3,(H,59,69)(H,60,71)(H,65,70)(H2,61,63,64,66)
• InChIKey: LKPOPXHVPVBGHW-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 209.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.88
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]ethoxy]acetyl]amino]-4,4-dimethylpent-1-en-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[3-[[2-[2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]ethoxy]acetyl]amino]-4,4-dimethylpent-1-en-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139293082) is 1-[3-[[2-[2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]ethoxy]acetyl]amino]-4,4-dimethylpent-1-en-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3-[[2-[2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]ethoxy]acetyl]amino]-4,4-dimethylpent-1-en-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3-[[2-[2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]ethoxy]acetyl]amino]-4,4-dimethylpent-1-en-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=C(C(NC(=O)COCCNC(=O)CN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1)C(C)(C)C)N1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1.

What is the InChIKey of 1-[3-[[2-[2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]ethoxy]acetyl]amino]-4,4-dimethylpent-1-en-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is LKPOPXHVPVBGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H75ClN10O7S2/c1-35(2)75-48-29-43(37(5)28-46(48)64-56-61-31-44(58)54(66-56)63-45-14-11-12-16-49(45)77(72,73)36(3)4)41-21-25-67(26-22-41)32-50(69)59-23-27-74-33-51(70)65-53(57(8,9)10)39(7)68-24-13-15-47(68)55(71)60-30-40-17-19-42(20-18-40)52-38(6)62-34-76-52/h11-12,14,16-20,28-29,31,34-36,41,47,53H,7,13,15,21-27,30,32-33H2,1-6,8-10H3,(H,59,69)(H,60,71)(H,65,70)(H2,61,63,64,66).

What are the key properties of 1-[3-[[2-[2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]ethoxy]acetyl]amino]-4,4-dimethylpent-1-en-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[3-[[2-[2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]ethoxy]acetyl]amino]-4,4-dimethylpent-1-en-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1111.88 g/mol, XLogP of 9.46, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]ethoxy]acetyl]amino]-4,4-dimethylpent-1-en-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139293082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).