1-[2-[3-[4-[[4-[3-[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H75N11O5S — CID 168901379

About 1-[2-[3-[4-[[4-[3-[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[3-[4-[[4-[3-[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 168901379) has the molecular formula C60H75N11O5S and a molecular weight of 1062.40 g/mol. Its IUPAC name is 1-[2-[3-[4-[[4-[3-[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[4-[[4-[3-[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 168901379
• Molecular Formula: C60H75N11O5S
• Molecular Weight: 1062.40 g/mol
• Exact Mass: 1061.57
• IUPAC Name: 1-[2-[3-[4-[[4-[3-[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(N3CCC(CN4CCC(OC5CC(N6CCC(CC#Cc7cn8cc(-c9ccccc9O)nc8nc7N)CC6)C5)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C60H75N11O5S/c1-38(2)55(59(74)71-24-8-12-51(71)58(73)63-39(3)43-14-16-44(17-15-43)56-40(4)62-37-77-56)53-33-54(66-76-53)69-29-20-42(21-30-69)34-67-25-22-47(23-26-67)75-48-31-46(32-48)68-27-18-41(19-28-68)9-7-10-45-35-70-36-50(64-60(70)65-57(45)61)49-11-5-6-13-52(49)72/h5-6,11,13-17,33,35-39,41-42,46-48,51,55,72H,8-9,12,18-32,34H2,1-4H3,(H,63,73)(H2,61,64,65)
• InChIKey: BNQYJFSMCZTPKG-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 183.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.40
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-[[4-[3-[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[4-[[4-[3-[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 168901379) is 1-[2-[3-[4-[[4-[3-[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-[4-[[4-[3-[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[4-[[4-[3-[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(N3CCC(CN4CCC(OC5CC(N6CCC(CC#Cc7cn8cc(-c9ccccc9O)nc8nc7N)CC6)C5)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of 1-[2-[3-[4-[[4-[3-[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is BNQYJFSMCZTPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H75N11O5S/c1-38(2)55(59(74)71-24-8-12-51(71)58(73)63-39(3)43-14-16-44(17-15-43)56-40(4)62-37-77-56)53-33-54(66-76-53)69-29-20-42(21-30-69)34-67-25-22-47(23-26-67)75-48-31-46(32-48)68-27-18-41(19-28-68)9-7-10-45-35-70-36-50(64-60(70)65-57(45)61)49-11-5-6-13-52(49)72/h5-6,11,13-17,33,35-39,41-42,46-48,51,55,72H,8-9,12,18-32,34H2,1-4H3,(H,63,73)(H2,61,64,65).

What are the key properties of 1-[2-[3-[4-[[4-[3-[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[3-[4-[[4-[3-[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1062.40 g/mol, XLogP of 9.09, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[4-[[4-[3-[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-ynyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168901379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).