1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride

C69H96Cl2N7O12P3 — CID 160691696

IUPAC1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
SMILESC.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.COc1ccc(C#CC(=O)O)cc1.Cl.Cl.Nc1cccc(CCC(=O)CCc2ccnc3[nH]ccc23)c1.O=C(CCc1cccc(NC(=O)C#CC2CC2)c1)CCc1ccnc2[nH]ccc12.[2H]C
InChIInChI=1S/C24H23N3O2.C18H19N3O.C10H8O3.C9H21O6P3.C6H15N.2CH4.2ClH/c28-21(10-8-19-12-14-25-24-22(19)13-15-26-24)9-6-18-2-1-3-20(16-18)27-23(29)11-7-17-4-5-17;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;1-13-9-5-2-8(3-6-9)4-7-10(11)12;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;;;;/h1-3,12-17H,4-6,8-10H2,(H,25,26)(H,27,29);1-3,8-12H,4-7,19H2,(H,20,21);2-3,5-6H,1H3,(H,11,12);4-9H2,1-3H3;4-6H2,1-3H3;2*1H4;2*1H/i;;;;;1D;;;
InChIKeyYPCVELWZRUYYCR-MQTHTPQTSA-N
MW1380.40 g/mol
LogP16.78
Rot. Bonds23

About 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride

1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride (PubChem CID 160691696) has the molecular formula C69H96Cl2N7O12P3 and a molecular weight of 1380.40 g/mol. Its IUPAC name is 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride.

Molecular Properties

Compound Name1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
PubChem CID160691696
Molecular FormulaC69H96Cl2N7O12P3
Molecular Weight1380.40 g/mol
Exact Mass1378.58
IUPAC Name1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
SMILESC.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.COc1ccc(C#CC(=O)O)cc1.Cl.Cl.Nc1cccc(CCC(=O)CCc2ccnc3[nH]ccc23)c1.O=C(CCc1cccc(NC(=O)C#CC2CC2)c1)CCc1ccnc2[nH]ccc12.[2H]C
InChIInChI=1S/C24H23N3O2.C18H19N3O.C10H8O3.C9H21O6P3.C6H15N.2CH4.2ClH/c28-21(10-8-19-12-14-25-24-22(19)13-15-26-24)9-6-18-2-1-3-20(16-18)27-23(29)11-7-17-4-5-17;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;1-13-9-5-2-8(3-6-9)4-7-10(11)12;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;;;;/h1-3,12-17H,4-6,8-10H2,(H,25,26)(H,27,29);1-3,8-12H,4-7,19H2,(H,20,21);2-3,5-6H,1H3,(H,11,12);4-9H2,1-3H3;4-6H2,1-3H3;2*1H4;2*1H/i;;;;;1D;;;
InChIKeyYPCVELWZRUYYCR-MQTHTPQTSA-N
XLogP16.78
TPSA275.29 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001380.40
LogP ≤ 516.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride with MolForge

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Related Compounds

benzyl N-[4-oxo-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)hexyl]carbamate;deuteriomethane;N,N-diethylethanamine;4-(phenylmethoxycarbonylamino)butanoic acid;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 157201345
1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
CID 157473380
1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-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 160841990
1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;3-cyclopropylprop-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
CID 161471305
1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;deuteriomethane;N,N-diethylethanamine;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane 2,4,6-trioxide
CID 162126540
7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione;3-(2-methoxyphenyl)prop-2-ynoic acid;1-(2-methoxyphenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one
CID 162223781

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride?
The IUPAC name of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride (CID 160691696) is 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride.
What is the SMILES notation for 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride?
The canonical SMILES for 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride is C.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.COc1ccc(C#CC(=O)O)cc1.Cl.Cl.Nc1cccc(CCC(=O)CCc2ccnc3[nH]ccc23)c1.O=C(CCc1cccc(NC(=O)C#CC2CC2)c1)CCc1ccnc2[nH]ccc12.[2H]C.
What is the InChIKey of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride?
The InChIKey is YPCVELWZRUYYCR-MQTHTPQTSA-N. The full InChI is InChI=1S/C24H23N3O2.C18H19N3O.C10H8O3.C9H21O6P3.C6H15N.2CH4.2ClH/c28-21(10-8-19-12-14-25-24-22(19)13-15-26-24)9-6-18-2-1-3-20(16-18)27-23(29)11-7-17-4-5-17;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;1-13-9-5-2-8(3-6-9)4-7-10(11)12;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;;;;/h1-3,12-17H,4-6,8-10H2,(H,25,26)(H,27,29);1-3,8-12H,4-7,19H2,(H,20,21);2-3,5-6H,1H3,(H,11,12);4-9H2,1-3H3;4-6H2,1-3H3;2*1H4;2*1H/i;;;;;1D;;;.
What are the key properties of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride?
1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride has a molecular weight of 1380.40 g/mol, XLogP of 16.78, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;3-cyclopropyl-N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]prop-2-ynamide;deuteriomethane;N,N-diethylethanamine;methane;3-(4-methoxyphenyl)prop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride is sourced from PubChem (CID 160691696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).