4-iodopent-2-yne;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne

C42H44IN9O4 — CID 158554469

IUPAC4-iodopent-2-yne;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne
SMILESCC#CC(C)I.CC#CCC.COC(=O)C(=O)c1ccccc1.Cc1cc2ncc(N)c(N)n2n1.Cc1cc2ncc3c(n2n1)CC(=O)C(c1ccccc1)=N3
InChIInChI=1S/C16H12N4O.C9H8O3.C7H9N5.C5H7I.C5H8/c1-10-7-15-17-9-12-13(20(15)19-10)8-14(21)16(18-12)11-5-3-2-4-6-11;1-12-9(11)8(10)7-5-3-2-4-6-7;1-4-2-6-10-3-5(8)7(9)12(6)11-4;1-3-4-5(2)6;1-3-5-4-2/h2-7,9H,8H2,1H3;2-6H,1H3;2-3H,8-9H2,1H3;5H,1-2H3;3H2,1-2H3
InChIKeyHQCQUJJBNZMCHM-UHFFFAOYSA-N
MW865.78 g/mol
LogP6.78
Rot. Bonds3

About 4-iodopent-2-yne;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne

4-iodopent-2-yne;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne (PubChem CID 158554469) has the molecular formula C42H44IN9O4 and a molecular weight of 865.78 g/mol. Its IUPAC name is 4-iodopent-2-yne;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne.

Molecular Properties

Compound Name4-iodopent-2-yne;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne
PubChem CID158554469
Molecular FormulaC42H44IN9O4
Molecular Weight865.78 g/mol
Exact Mass865.26
IUPAC Name4-iodopent-2-yne;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne
SMILESCC#CC(C)I.CC#CCC.COC(=O)C(=O)c1ccccc1.Cc1cc2ncc(N)c(N)n2n1.Cc1cc2ncc3c(n2n1)CC(=O)C(c1ccccc1)=N3
InChIInChI=1S/C16H12N4O.C9H8O3.C7H9N5.C5H7I.C5H8/c1-10-7-15-17-9-12-13(20(15)19-10)8-14(21)16(18-12)11-5-3-2-4-6-11;1-12-9(11)8(10)7-5-3-2-4-6-7;1-4-2-6-10-3-5(8)7(9)12(6)11-4;1-3-4-5(2)6;1-3-5-4-2/h2-7,9H,8H2,1H3;2-6H,1H3;2-3H,8-9H2,1H3;5H,1-2H3;3H2,1-2H3
InChIKeyHQCQUJJBNZMCHM-UHFFFAOYSA-N
XLogP6.78
TPSA185.22 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.78
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-iodopent-2-yne;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne with MolForge

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Related Compounds

7-Amino-2-tert-butylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde;4-tert-butyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;diiodovanadium;methyl 2-phenylacetate;bis(pent-2-yne);triiodovanadium
CID 157845137
7-Amino-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;methyl 2-phenylacetate;4-(4-methylphenyl)-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one
CID 158569049
CID 158569702
CID 158569702
acetic acid;azane;ethane;iodomethane;2-methoxyethylbenzene;6-[2-(2-phenylethyl)-5-pyridin-2-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-pyridin-2-yl-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione;vanadium;hydroiodide
CID 159668048
7-Amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carbohydrazide;bis(but-2-yne);bis(diiodovanadium);4-iodopent-2-yne;methyl 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate;7-methyl-1,3-dihydropyrazolo[5,1-b]purin-2-one;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne;triiodovanadium
CID 160294440
CID 160708270
CID 160708270
Tert-butyl 2-[4-[[3-[[5-(2-cyclohexylethylcarbamoyl)-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]acetate
CID 167444123

Frequently Asked Questions

What is the IUPAC name of 4-iodopent-2-yne;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne?
The IUPAC name of 4-iodopent-2-yne;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne (CID 158554469) is 4-iodopent-2-yne;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne.
What is the SMILES notation for 4-iodopent-2-yne;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne?
The canonical SMILES for 4-iodopent-2-yne;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne is CC#CC(C)I.CC#CCC.COC(=O)C(=O)c1ccccc1.Cc1cc2ncc(N)c(N)n2n1.Cc1cc2ncc3c(n2n1)CC(=O)C(c1ccccc1)=N3.
What is the InChIKey of 4-iodopent-2-yne;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne?
The InChIKey is HQCQUJJBNZMCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O.C9H8O3.C7H9N5.C5H7I.C5H8/c1-10-7-15-17-9-12-13(20(15)19-10)8-14(21)16(18-12)11-5-3-2-4-6-11;1-12-9(11)8(10)7-5-3-2-4-6-7;1-4-2-6-10-3-5(8)7(9)12(6)11-4;1-3-4-5(2)6;1-3-5-4-2/h2-7,9H,8H2,1H3;2-6H,1H3;2-3H,8-9H2,1H3;5H,1-2H3;3H2,1-2H3.
What are the key properties of 4-iodopent-2-yne;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne?
4-iodopent-2-yne;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne has a molecular weight of 865.78 g/mol, XLogP of 6.78, 3 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodopent-2-yne;methyl 2-oxo-2-phenylacetate;4-methyl-11-phenyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10-pentaen-12-one;2-methylpyrazolo[1,5-a]pyrimidine-6,7-diamine;pent-2-yne is sourced from PubChem (CID 158554469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).