(2,5-dioxopyrrolidin-1-yl) 4-[5-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-2-methylpent-4-yn-2-yl]oxy-2,2-dimethylbutanoate

C32H36N4O6 — CID 134242287

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[5-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-2-methylpent-4-yn-2-yl]oxy-2,2-dimethylbutanoate
SMILESCc1cc(C)n2ccc(C(=O)Nc3cccc(C#CCC(C)(C)OCCC(C)(C)C(=O)ON4C(=O)CCC4=O)c3)c2n1
InChIInChI=1S/C32H36N4O6/c1-21-19-22(2)35-17-14-25(28(35)33-21)29(39)34-24-11-7-9-23(20-24)10-8-15-32(5,6)41-18-16-31(3,4)30(40)42-36-26(37)12-13-27(36)38/h7,9,11,14,17,19-20H,12-13,15-16,18H2,1-6H3,(H,34,39)
InChIKeyPOFFEOCQKIEPGR-UHFFFAOYSA-N
MW572.66 g/mol
LogP4.76
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 4-[5-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-2-methylpent-4-yn-2-yl]oxy-2,2-dimethylbutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[5-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-2-methylpent-4-yn-2-yl]oxy-2,2-dimethylbutanoate (PubChem CID 134242287) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[5-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-2-methylpent-4-yn-2-yl]oxy-2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[5-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-2-methylpent-4-yn-2-yl]oxy-2,2-dimethylbutanoate
PubChem CID134242287
Molecular FormulaC32H36N4O6
Molecular Weight572.66 g/mol
Exact Mass572.26
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[5-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-2-methylpent-4-yn-2-yl]oxy-2,2-dimethylbutanoate
SMILESCc1cc(C)n2ccc(C(=O)Nc3cccc(C#CCC(C)(C)OCCC(C)(C)C(=O)ON4C(=O)CCC4=O)c3)c2n1
InChIInChI=1S/C32H36N4O6/c1-21-19-22(2)35-17-14-25(28(35)33-21)29(39)34-24-11-7-9-23(20-24)10-8-15-32(5,6)41-18-16-31(3,4)30(40)42-36-26(37)12-13-27(36)38/h7,9,11,14,17,19-20H,12-13,15-16,18H2,1-6H3,(H,34,39)
InChIKeyPOFFEOCQKIEPGR-UHFFFAOYSA-N
XLogP4.76
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate
CID 140934843
(4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate
CID 161107114
N-(1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330122
2,4-dimethyl-N-(9-oxofluoren-2-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 146432447
N-(2,3-dihydro-1-benzofuran-4-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 146432138
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoate
CID 129142210
3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid
CID 146431982
2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate
CID 158986864
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,6-dimethylpyridine-3-carboxamide
CID 62830959
2,4-dimethyl-N-[3-[(2-methyl-1,3-oxazol-5-yl)oxy]-2,3-dihydro-1H-inden-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330349
2,4-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330076
N-[2-(2-chlorophenyl)propan-2-yl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121329941

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[5-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-2-methylpent-4-yn-2-yl]oxy-2,2-dimethylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[5-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-2-methylpent-4-yn-2-yl]oxy-2,2-dimethylbutanoate (CID 134242287) is (2,5-dioxopyrrolidin-1-yl) 4-[5-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-2-methylpent-4-yn-2-yl]oxy-2,2-dimethylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[5-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-2-methylpent-4-yn-2-yl]oxy-2,2-dimethylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[5-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-2-methylpent-4-yn-2-yl]oxy-2,2-dimethylbutanoate is Cc1cc(C)n2ccc(C(=O)Nc3cccc(C#CCC(C)(C)OCCC(C)(C)C(=O)ON4C(=O)CCC4=O)c3)c2n1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[5-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-2-methylpent-4-yn-2-yl]oxy-2,2-dimethylbutanoate?
The InChIKey is POFFEOCQKIEPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6/c1-21-19-22(2)35-17-14-25(28(35)33-21)29(39)34-24-11-7-9-23(20-24)10-8-15-32(5,6)41-18-16-31(3,4)30(40)42-36-26(37)12-13-27(36)38/h7,9,11,14,17,19-20H,12-13,15-16,18H2,1-6H3,(H,34,39).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[5-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-2-methylpent-4-yn-2-yl]oxy-2,2-dimethylbutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[5-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-2-methylpent-4-yn-2-yl]oxy-2,2-dimethylbutanoate has a molecular weight of 572.66 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[5-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-2-methylpent-4-yn-2-yl]oxy-2,2-dimethylbutanoate is sourced from PubChem (CID 134242287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).