1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;deuteriomethane;N,N-diethylethanamine;methane;prop-2-ynoic acid;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

C59H84N7O9P3S2 — CID 160719874

IUPAC1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;deuteriomethane;N,N-diethylethanamine;methane;prop-2-ynoic acid;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
SMILESC.C#CC(=O)Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1.C#CC(=O)O.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1.[2H]C
InChIInChI=1S/C21H19N3OS.C18H19N3S.C9H21O6P3.C6H15N.C3H2O2.2CH4/c1-2-20(25)24-17-5-3-4-15(14-17)6-8-18(26)9-7-16-10-12-22-21-19(16)11-13-23-21;19-15-3-1-2-13(12-15)4-6-16(22)7-5-14-8-10-20-18-17(14)9-11-21-18;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;1-4-7(5-2)6-3;1-2-3(4)5;;/h1,3-5,10-14H,6-9H2,(H,22,23)(H,24,25);1-3,8-12H,4-7,19H2,(H,20,21);4-9H2,1-3H3;4-6H2,1-3H3;1H,(H,4,5);2*1H4/i;;;;;1D;
InChIKeyRSYQUYFJCPDOOR-OGKIIUBNSA-N
MW1193.42 g/mol
LogP15.33
Rot. Bonds22

About 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;deuteriomethane;N,N-diethylethanamine;methane;prop-2-ynoic acid;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;deuteriomethane;N,N-diethylethanamine;methane;prop-2-ynoic acid;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (PubChem CID 160719874) has the molecular formula C59H84N7O9P3S2 and a molecular weight of 1193.42 g/mol. Its IUPAC name is 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;deuteriomethane;N,N-diethylethanamine;methane;prop-2-ynoic acid;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.

Molecular Properties

Compound Name1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;deuteriomethane;N,N-diethylethanamine;methane;prop-2-ynoic acid;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
PubChem CID160719874
Molecular FormulaC59H84N7O9P3S2
Molecular Weight1193.42 g/mol
Exact Mass1192.50
IUPAC Name1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;deuteriomethane;N,N-diethylethanamine;methane;prop-2-ynoic acid;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
SMILESC.C#CC(=O)Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1.C#CC(=O)O.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1.[2H]C
InChIInChI=1S/C21H19N3OS.C18H19N3S.C9H21O6P3.C6H15N.C3H2O2.2CH4/c1-2-20(25)24-17-5-3-4-15(14-17)6-8-18(26)9-7-16-10-12-22-21-19(16)11-13-23-21;19-15-3-1-2-13(12-15)4-6-16(22)7-5-14-8-10-20-18-17(14)9-11-21-18;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;1-4-7(5-2)6-3;1-2-3(4)5;;/h1,3-5,10-14H,6-9H2,(H,22,23)(H,24,25);1-3,8-12H,4-7,19H2,(H,20,21);4-9H2,1-3H3;4-6H2,1-3H3;1H,(H,4,5);2*1H4/i;;;;;1D;
InChIKeyRSYQUYFJCPDOOR-OGKIIUBNSA-N
XLogP15.33
TPSA231.92 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.42
LogP ≤ 515.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;deuteriomethane;N,N-diethylethanamine;methane;prop-2-ynoic acid;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide with MolForge

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Related Compounds

[1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-ylidene]cyanamide;but-2-ynoic acid;N-[3-[3-cyanoimino-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;deuteriomethane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid;hydrochloride
CID 160657598
4-methoxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
CID 122421604
N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
CID 122421636
4-hydroxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
CID 122421751
4-(dimethylamino)-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
CID 122421772
ethane;N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
CID 145127938
1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
CID 157052335
1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
CID 157131456
tert-butyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]carbamate;4-(thionitrosomethyl)-1H-pyrrolo[2,3-b]pyridine
CID 157196120
1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;prop-2-enoyl chloride;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-enamide
CID 157214687
1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 157299860
1-(azetidin-3-yl)-4-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;N,N-diethylethanamine;4-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]butan-2-one;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 157357855

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;deuteriomethane;N,N-diethylethanamine;methane;prop-2-ynoic acid;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The IUPAC name of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;deuteriomethane;N,N-diethylethanamine;methane;prop-2-ynoic acid;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (CID 160719874) is 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;deuteriomethane;N,N-diethylethanamine;methane;prop-2-ynoic acid;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.
What is the SMILES notation for 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;deuteriomethane;N,N-diethylethanamine;methane;prop-2-ynoic acid;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The canonical SMILES for 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;deuteriomethane;N,N-diethylethanamine;methane;prop-2-ynoic acid;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is C.C#CC(=O)Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1.C#CC(=O)O.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1.[2H]C.
What is the InChIKey of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;deuteriomethane;N,N-diethylethanamine;methane;prop-2-ynoic acid;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The InChIKey is RSYQUYFJCPDOOR-OGKIIUBNSA-N. The full InChI is InChI=1S/C21H19N3OS.C18H19N3S.C9H21O6P3.C6H15N.C3H2O2.2CH4/c1-2-20(25)24-17-5-3-4-15(14-17)6-8-18(26)9-7-16-10-12-22-21-19(16)11-13-23-21;19-15-3-1-2-13(12-15)4-6-16(22)7-5-14-8-10-20-18-17(14)9-11-21-18;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;1-4-7(5-2)6-3;1-2-3(4)5;;/h1,3-5,10-14H,6-9H2,(H,22,23)(H,24,25);1-3,8-12H,4-7,19H2,(H,20,21);4-9H2,1-3H3;4-6H2,1-3H3;1H,(H,4,5);2*1H4/i;;;;;1D;.
What are the key properties of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;deuteriomethane;N,N-diethylethanamine;methane;prop-2-ynoic acid;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;deuteriomethane;N,N-diethylethanamine;methane;prop-2-ynoic acid;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide has a molecular weight of 1193.42 g/mol, XLogP of 15.33, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;deuteriomethane;N,N-diethylethanamine;methane;prop-2-ynoic acid;N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is sourced from PubChem (CID 160719874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).