tert-butyl 3-hex-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;diaminomethylidene(phenyl)azanium;hydrogen carbonate;pent-1-yne;N-phenyl-4-propyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C63H71IN12O8 — CID 162111100

IUPACtert-butyl 3-hex-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;diaminomethylidene(phenyl)azanium;hydrogen carbonate;pent-1-yne;N-phenyl-4-propyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESC#CCCC.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.CCCC#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncccc12.CCCc1cc(-c2c[nH]c3ncccc23)nc(Nc2ccccc2)n1.NC(N)=[NH+]c1ccccc1.O=C([O-])O
InChIInChI=1S/C20H19N5.C18H20N2O3.C12H13IN2O2.C7H9N3.C5H8.CH2O3/c1-2-7-15-12-18(17-13-22-19-16(17)10-6-11-21-19)25-20(24-15)23-14-8-4-3-5-9-14;1-5-6-7-10-15(21)14-12-20(17(22)23-18(2,3)4)16-13(14)9-8-11-19-16;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;8-7(9)10-6-4-2-1-3-5-6;1-3-5-4-2;2-1(3)4/h3-6,8-13H,2,7H2,1H3,(H,21,22)(H,23,24,25);8-9,11-12H,5-6H2,1-4H3;4-7H,1-3H3;1-5H,(H4,8,9,10);1H,4-5H2,2H3;(H2,2,3,4)
InChIKeyZGDXGQIMXWPKMJ-UHFFFAOYSA-N
MW1251.24 g/mol
LogP10.93
Rot. Bonds9

About tert-butyl 3-hex-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;diaminomethylidene(phenyl)azanium;hydrogen carbonate;pent-1-yne;N-phenyl-4-propyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

tert-butyl 3-hex-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;diaminomethylidene(phenyl)azanium;hydrogen carbonate;pent-1-yne;N-phenyl-4-propyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 162111100) has the molecular formula C63H71IN12O8 and a molecular weight of 1251.24 g/mol. Its IUPAC name is tert-butyl 3-hex-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;diaminomethylidene(phenyl)azanium;hydrogen carbonate;pent-1-yne;N-phenyl-4-propyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Nametert-butyl 3-hex-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;diaminomethylidene(phenyl)azanium;hydrogen carbonate;pent-1-yne;N-phenyl-4-propyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID162111100
Molecular FormulaC63H71IN12O8
Molecular Weight1251.24 g/mol
Exact Mass1250.46
IUPAC Nametert-butyl 3-hex-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;diaminomethylidene(phenyl)azanium;hydrogen carbonate;pent-1-yne;N-phenyl-4-propyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESC#CCCC.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.CCCC#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncccc12.CCCc1cc(-c2c[nH]c3ncccc23)nc(Nc2ccccc2)n1.NC(N)=[NH+]c1ccccc1.O=C([O-])O
InChIInChI=1S/C20H19N5.C18H20N2O3.C12H13IN2O2.C7H9N3.C5H8.CH2O3/c1-2-7-15-12-18(17-13-22-19-16(17)10-6-11-21-19)25-20(24-15)23-14-8-4-3-5-9-14;1-5-6-7-10-15(21)14-12-20(17(22)23-18(2,3)4)16-13(14)9-8-11-19-16;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;8-7(9)10-6-4-2-1-3-5-6;1-3-5-4-2;2-1(3)4/h3-6,8-13H,2,7H2,1H3,(H,21,22)(H,23,24,25);8-9,11-12H,5-6H2,1-4H3;4-7H,1-3H3;1-5H,(H4,8,9,10);1H,4-5H2,2H3;(H2,2,3,4)
InChIKeyZGDXGQIMXWPKMJ-UHFFFAOYSA-N
XLogP10.93
TPSA298.17 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001251.24
LogP ≤ 510.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(R)-2-Methyl-4-(1-phenyl-methanoyl)-piperazin-1-yl]-2-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione and 1-[(R)-2-methyl-4-(1-phenyl-methanoyl)-piperazin-1-yl]-2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione
CID 5495809
1-[(R)-2-Methyl-4-(1-phenyl-methanoyl)-piperazin-1-yl]-2-(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione and 1-[(R)-2-methyl-4-(1-phenyl-methanoyl)-piperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione
CID 5495812
1-[(R)-2-Methyl-4-(1-phenyl-methanoyl)-piperazin-1-yl]-2-(4-vinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione and 1-[(R)-2-methyl-4-(1-phenyl-methanoyl)-piperazin-1-yl]-2-(6-vinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione
CID 5495814
1-[4-[[(3R,4S)-4-[[3-(cyclopropanecarbonyl)-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]methyl]-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methylbutan-1-one
CID 153403540
(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-(1-methylcyclohexyl)methanone;tert-butyl 4-[4-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-carboxylate;(1-methylcyclohexyl)-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
CID 157053260
potassium;tert-butyl 3-hept-2-ynoylpyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-butyl-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;diaminomethylideneazanium;dichloromethane;hex-1-yne;3-iodo-1H-pyrrolo[2,3-c]pyridine;molecular iodine;1H-pyrrolo[2,3-c]pyridine;chloride;hydroxide
CID 157129769
bis[2-(4-methylpiperazin-1-yl)-3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]methanone
CID 157173573
tert-butyl N-[4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]sulfonylcarbamate;4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide;(1-methylcyclohexyl)-[2-(3-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanone
CID 157333964
2-[3-[2-[2-amino-4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]acetic acid;2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-phenylacetamide;tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 157383242
tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-(3-trimethylsilylprop-2-ynoyl)pyrrolo[2,3-c]pyridine-1-carboxylate;carbon monoxide;ethynyl(trimethyl)silane;N-phenyl-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 157407439
tert-butyl 3-iodopyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 3-(3-phenylprop-2-ynoyl)pyrrolo[3,2-c]pyridine-1-carboxylate;ethynylbenzene;4-phenyl-6-(1H-pyrrolo[3,2-c]pyridin-3-yl)pyrimidin-2-amine
CID 157613602
1-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-phenylurea;tert-butyl 2-[2-amino-5-[2-[3-(phenylcarbamoylamino)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 157669740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hex-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;diaminomethylidene(phenyl)azanium;hydrogen carbonate;pent-1-yne;N-phenyl-4-propyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of tert-butyl 3-hex-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;diaminomethylidene(phenyl)azanium;hydrogen carbonate;pent-1-yne;N-phenyl-4-propyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 162111100) is tert-butyl 3-hex-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;diaminomethylidene(phenyl)azanium;hydrogen carbonate;pent-1-yne;N-phenyl-4-propyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for tert-butyl 3-hex-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;diaminomethylidene(phenyl)azanium;hydrogen carbonate;pent-1-yne;N-phenyl-4-propyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for tert-butyl 3-hex-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;diaminomethylidene(phenyl)azanium;hydrogen carbonate;pent-1-yne;N-phenyl-4-propyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is C#CCCC.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.CCCC#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncccc12.CCCc1cc(-c2c[nH]c3ncccc23)nc(Nc2ccccc2)n1.NC(N)=[NH+]c1ccccc1.O=C([O-])O.
What is the InChIKey of tert-butyl 3-hex-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;diaminomethylidene(phenyl)azanium;hydrogen carbonate;pent-1-yne;N-phenyl-4-propyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is ZGDXGQIMXWPKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5.C18H20N2O3.C12H13IN2O2.C7H9N3.C5H8.CH2O3/c1-2-7-15-12-18(17-13-22-19-16(17)10-6-11-21-19)25-20(24-15)23-14-8-4-3-5-9-14;1-5-6-7-10-15(21)14-12-20(17(22)23-18(2,3)4)16-13(14)9-8-11-19-16;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;8-7(9)10-6-4-2-1-3-5-6;1-3-5-4-2;2-1(3)4/h3-6,8-13H,2,7H2,1H3,(H,21,22)(H,23,24,25);8-9,11-12H,5-6H2,1-4H3;4-7H,1-3H3;1-5H,(H4,8,9,10);1H,4-5H2,2H3;(H2,2,3,4).
What are the key properties of tert-butyl 3-hex-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;diaminomethylidene(phenyl)azanium;hydrogen carbonate;pent-1-yne;N-phenyl-4-propyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
tert-butyl 3-hex-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;diaminomethylidene(phenyl)azanium;hydrogen carbonate;pent-1-yne;N-phenyl-4-propyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 1251.24 g/mol, XLogP of 10.93, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hex-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;diaminomethylidene(phenyl)azanium;hydrogen carbonate;pent-1-yne;N-phenyl-4-propyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 162111100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).