[(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate

C26H28N6O3 — CID 144793595

IUPAC[(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate
SMILESCCC/C=C(/O/C(C)=N/C)C(O)C#Cc1cccc(-c2nc(C(N)=O)cc(-c3ccnn3C)n2)c1
InChIInChI=1S/C26H28N6O3/c1-5-6-10-24(35-17(2)28-3)23(33)12-11-18-8-7-9-19(15-18)26-30-20(16-21(31-26)25(27)34)22-13-14-29-32(22)4/h7-10,13-16,23,33H,5-6H2,1-4H3,(H2,27,34)/b24-10+,28-17+
InChIKeyMDAGPKYMOWCQRP-MQOCOAMPSA-N
MW472.55 g/mol
LogP3.10
Rot. Bonds7

About [(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate

[(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate (PubChem CID 144793595) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is [(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate.

Molecular Properties

Compound Name[(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate
PubChem CID144793595
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name[(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate
SMILESCCC/C=C(/O/C(C)=N/C)C(O)C#Cc1cccc(-c2nc(C(N)=O)cc(-c3ccnn3C)n2)c1
InChIInChI=1S/C26H28N6O3/c1-5-6-10-24(35-17(2)28-3)23(33)12-11-18-8-7-9-19(15-18)26-30-20(16-21(31-26)25(27)34)22-13-14-29-32(22)4/h7-10,13-16,23,33H,5-6H2,1-4H3,(H2,27,34)/b24-10+,28-17+
InChIKeyMDAGPKYMOWCQRP-MQOCOAMPSA-N
XLogP3.10
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide
CID 144793574
6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 144793955
N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 144793808
acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 144793954
ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane
CID 159375147
1-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]imidazo[1,5-a]pyridine-3-carboxamide
CID 144793006
1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxamide
CID 144794013
6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 123704686
ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate
CID 130268166
1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyrazole-3-carboxamide
CID 122508746
2-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(4-methyl-1H-pyrazol-5-yl)pyrimidine-4-carboxamide
CID 123141770
3-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 62920980

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate?
The IUPAC name of [(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate (CID 144793595) is [(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate.
What is the SMILES notation for [(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate?
The canonical SMILES for [(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate is CCC/C=C(/O/C(C)=N/C)C(O)C#Cc1cccc(-c2nc(C(N)=O)cc(-c3ccnn3C)n2)c1.
What is the InChIKey of [(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate?
The InChIKey is MDAGPKYMOWCQRP-MQOCOAMPSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-5-6-10-24(35-17(2)28-3)23(33)12-11-18-8-7-9-19(15-18)26-30-20(16-21(31-26)25(27)34)22-13-14-29-32(22)4/h7-10,13-16,23,33H,5-6H2,1-4H3,(H2,27,34)/b24-10+,28-17+.
What are the key properties of [(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate?
[(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate has a molecular weight of 472.55 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate is sourced from PubChem (CID 144793595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).