tert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne

C52H62IN9O5 — CID 162056770

IUPACtert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne
SMILESC#CCCCC.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.CCCCC#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncccc12.CCCCc1cc(-c2c[nH]c3ncccc23)nc(N)n1
InChIInChI=1S/C19H22N2O3.C15H17N5.C12H13IN2O2.C6H10/c1-5-6-7-8-11-16(22)15-13-21(18(23)24-19(2,3)4)17-14(15)10-9-12-20-17;1-2-3-5-10-8-13(20-15(16)19-10)12-9-18-14-11(12)6-4-7-17-14;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;1-3-5-6-4-2/h9-10,12-13H,5-7H2,1-4H3;4,6-9H,2-3,5H2,1H3,(H,17,18)(H2,16,19,20);4-7H,1-3H3;1H,4-6H2,2H3
InChIKeyYZHFGVBNEAHTBS-UHFFFAOYSA-N
MW1020.03 g/mol
LogP12.37
Rot. Bonds9

About tert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne

tert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne (PubChem CID 162056770) has the molecular formula C52H62IN9O5 and a molecular weight of 1020.03 g/mol. Its IUPAC name is tert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne.

Molecular Properties

Compound Nametert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne
PubChem CID162056770
Molecular FormulaC52H62IN9O5
Molecular Weight1020.03 g/mol
Exact Mass1019.39
IUPAC Nametert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne
SMILESC#CCCCC.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.CCCCC#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncccc12.CCCCc1cc(-c2c[nH]c3ncccc23)nc(N)n1
InChIInChI=1S/C19H22N2O3.C15H17N5.C12H13IN2O2.C6H10/c1-5-6-7-8-11-16(22)15-13-21(18(23)24-19(2,3)4)17-14(15)10-9-12-20-17;1-2-3-5-10-8-13(20-15(16)19-10)12-9-18-14-11(12)6-4-7-17-14;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;1-3-5-6-4-2/h9-10,12-13H,5-7H2,1-4H3;4,6-9H,2-3,5H2,1H3,(H,17,18)(H2,16,19,20);4-7H,1-3H3;1H,4-6H2,2H3
InChIKeyYZHFGVBNEAHTBS-UHFFFAOYSA-N
XLogP12.37
TPSA185.79 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.03
LogP ≤ 512.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne with MolForge

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Launch Full Analysis

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
4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-methyl-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[1-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-3-yl]pentan-1-one
CID 164978969
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
5-[6-(7-Cycloheptyl-6-dimethylcarbamoyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-pyridine-3-carbonyl]-2,5-diaza-bicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester
CID 67354533
Tert-butyl 5-[2-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67355279
Tert-butyl 5-[6-[[6-(dimethylcarbamoyl)-7-heptylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 68261455
tert-butyl 3-(4-(3-(nicotinamido)-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-3-oxopropylcarbamate
CID 68784056
tert-butyl N-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]-3-oxopropyl]carbamate
CID 68936072
Tert-butyl 5-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 89629726
tert-butyl 4-[4-[3-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-a]pyridin-6-yl]benzoyl]piperazine-1-carboxylate
CID 117996006
N-benzyl-6-[methyl-[3-methyl-1-[1-[[methyl-[6-[methyl-[3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]pyrrolidin-3-yl]amino]pyridine-3-carboxamide
CID 123593210

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne?
The IUPAC name of tert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne (CID 162056770) is tert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne.
What is the SMILES notation for tert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne?
The canonical SMILES for tert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne is C#CCCCC.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.CCCCC#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncccc12.CCCCc1cc(-c2c[nH]c3ncccc23)nc(N)n1.
What is the InChIKey of tert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne?
The InChIKey is YZHFGVBNEAHTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3.C15H17N5.C12H13IN2O2.C6H10/c1-5-6-7-8-11-16(22)15-13-21(18(23)24-19(2,3)4)17-14(15)10-9-12-20-17;1-2-3-5-10-8-13(20-15(16)19-10)12-9-18-14-11(12)6-4-7-17-14;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;1-3-5-6-4-2/h9-10,12-13H,5-7H2,1-4H3;4,6-9H,2-3,5H2,1H3,(H,17,18)(H2,16,19,20);4-7H,1-3H3;1H,4-6H2,2H3.
What are the key properties of tert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne?
tert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne has a molecular weight of 1020.03 g/mol, XLogP of 12.37, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hept-2-ynoylpyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;hex-1-yne is sourced from PubChem (CID 162056770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).