2,4-dimethyl-N-[4-[1-(9-oxodecyl)triazol-4-yl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2-methylidene-5-oxopyrrolidin-1-yl) 5-[4-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]triazol-1-yl]pentanoate

C56H63N13O6 — CID 158143411

IUPAC2,4-dimethyl-N-[4-[1-(9-oxodecyl)triazol-4-yl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2-methylidene-5-oxopyrrolidin-1-yl) 5-[4-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]triazol-1-yl]pentanoate
SMILESC=C1CCC(=O)N1OC(=O)CCCCn1cc(-c2ccc(NC(=O)c3ccn4c(C)cc(C)nc34)cc2)nn1.CC(=O)CCCCCCCCn1cc(-c2ccc(NC(=O)c3ccn4c(C)cc(C)nc34)cc2)nn1
InChIInChI=1S/C28H29N7O4.C28H34N6O2/c1-18-16-20(3)34-15-13-23(27(34)29-18)28(38)30-22-10-8-21(9-11-22)24-17-33(32-31-24)14-5-4-6-26(37)39-35-19(2)7-12-25(35)36;1-20-18-21(2)34-17-15-25(27(34)29-20)28(36)30-24-13-11-23(12-14-24)26-19-33(32-31-26)16-9-7-5-4-6-8-10-22(3)35/h8-11,13,15-17H,2,4-7,12,14H2,1,3H3,(H,30,38);11-15,17-19H,4-10,16H2,1-3H3,(H,30,36)
InChIKeyFUFMBGMIPJRYNU-UHFFFAOYSA-N
MW1014.20 g/mol
LogP10.01
Rot. Bonds21

About 2,4-dimethyl-N-[4-[1-(9-oxodecyl)triazol-4-yl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2-methylidene-5-oxopyrrolidin-1-yl) 5-[4-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]triazol-1-yl]pentanoate

2,4-dimethyl-N-[4-[1-(9-oxodecyl)triazol-4-yl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2-methylidene-5-oxopyrrolidin-1-yl) 5-[4-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]triazol-1-yl]pentanoate (PubChem CID 158143411) has the molecular formula C56H63N13O6 and a molecular weight of 1014.20 g/mol. Its IUPAC name is 2,4-dimethyl-N-[4-[1-(9-oxodecyl)triazol-4-yl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2-methylidene-5-oxopyrrolidin-1-yl) 5-[4-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]triazol-1-yl]pentanoate.

Molecular Properties

Compound Name2,4-dimethyl-N-[4-[1-(9-oxodecyl)triazol-4-yl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2-methylidene-5-oxopyrrolidin-1-yl) 5-[4-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]triazol-1-yl]pentanoate
PubChem CID158143411
Molecular FormulaC56H63N13O6
Molecular Weight1014.20 g/mol
Exact Mass1013.50
IUPAC Name2,4-dimethyl-N-[4-[1-(9-oxodecyl)triazol-4-yl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2-methylidene-5-oxopyrrolidin-1-yl) 5-[4-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]triazol-1-yl]pentanoate
SMILESC=C1CCC(=O)N1OC(=O)CCCCn1cc(-c2ccc(NC(=O)c3ccn4c(C)cc(C)nc34)cc2)nn1.CC(=O)CCCCCCCCn1cc(-c2ccc(NC(=O)c3ccn4c(C)cc(C)nc34)cc2)nn1
InChIInChI=1S/C28H29N7O4.C28H34N6O2/c1-18-16-20(3)34-15-13-23(27(34)29-18)28(38)30-22-10-8-21(9-11-22)24-17-33(32-31-24)14-5-4-6-26(37)39-35-19(2)7-12-25(35)36;1-20-18-21(2)34-17-15-25(27(34)29-20)28(36)30-24-13-11-23(12-14-24)26-19-33(32-31-26)16-9-7-5-4-6-8-10-22(3)35/h8-11,13,15-17H,2,4-7,12,14H2,1,3H3,(H,30,38);11-15,17-19H,4-10,16H2,1-3H3,(H,30,36)
InChIKeyFUFMBGMIPJRYNU-UHFFFAOYSA-N
XLogP10.01
TPSA217.90 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.20
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-N-[4-[1-(9-oxodecyl)triazol-4-yl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2-methylidene-5-oxopyrrolidin-1-yl) 5-[4-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]triazol-1-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[4-[1-(9-oxodecyl)triazol-4-yl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2-methylidene-5-oxopyrrolidin-1-yl) 5-[4-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]triazol-1-yl]pentanoate?
The IUPAC name of 2,4-dimethyl-N-[4-[1-(9-oxodecyl)triazol-4-yl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2-methylidene-5-oxopyrrolidin-1-yl) 5-[4-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]triazol-1-yl]pentanoate (CID 158143411) is 2,4-dimethyl-N-[4-[1-(9-oxodecyl)triazol-4-yl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2-methylidene-5-oxopyrrolidin-1-yl) 5-[4-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]triazol-1-yl]pentanoate.
What is the SMILES notation for 2,4-dimethyl-N-[4-[1-(9-oxodecyl)triazol-4-yl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2-methylidene-5-oxopyrrolidin-1-yl) 5-[4-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]triazol-1-yl]pentanoate?
The canonical SMILES for 2,4-dimethyl-N-[4-[1-(9-oxodecyl)triazol-4-yl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2-methylidene-5-oxopyrrolidin-1-yl) 5-[4-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]triazol-1-yl]pentanoate is C=C1CCC(=O)N1OC(=O)CCCCn1cc(-c2ccc(NC(=O)c3ccn4c(C)cc(C)nc34)cc2)nn1.CC(=O)CCCCCCCCn1cc(-c2ccc(NC(=O)c3ccn4c(C)cc(C)nc34)cc2)nn1.
What is the InChIKey of 2,4-dimethyl-N-[4-[1-(9-oxodecyl)triazol-4-yl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2-methylidene-5-oxopyrrolidin-1-yl) 5-[4-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]triazol-1-yl]pentanoate?
The InChIKey is FUFMBGMIPJRYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O4.C28H34N6O2/c1-18-16-20(3)34-15-13-23(27(34)29-18)28(38)30-22-10-8-21(9-11-22)24-17-33(32-31-24)14-5-4-6-26(37)39-35-19(2)7-12-25(35)36;1-20-18-21(2)34-17-15-25(27(34)29-20)28(36)30-24-13-11-23(12-14-24)26-19-33(32-31-26)16-9-7-5-4-6-8-10-22(3)35/h8-11,13,15-17H,2,4-7,12,14H2,1,3H3,(H,30,38);11-15,17-19H,4-10,16H2,1-3H3,(H,30,36).
What are the key properties of 2,4-dimethyl-N-[4-[1-(9-oxodecyl)triazol-4-yl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2-methylidene-5-oxopyrrolidin-1-yl) 5-[4-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]triazol-1-yl]pentanoate?
2,4-dimethyl-N-[4-[1-(9-oxodecyl)triazol-4-yl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2-methylidene-5-oxopyrrolidin-1-yl) 5-[4-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]triazol-1-yl]pentanoate has a molecular weight of 1014.20 g/mol, XLogP of 10.01, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[4-[1-(9-oxodecyl)triazol-4-yl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;(2-methylidene-5-oxopyrrolidin-1-yl) 5-[4-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]triazol-1-yl]pentanoate is sourced from PubChem (CID 158143411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).