1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;molecular iodine;5-tributylstannylpyrazin-2-amine

C60H67BrCl2I2N14O6Sn — CID 157395107

IUPAC1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;molecular iodine;5-tributylstannylpyrazin-2-amine
SMILESCCCC[Sn](CCCC)(CCCC)c1cnc(N)cn1.II.Nc1cnc(-c2ncc(Cl)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1.O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Br)ncc(Cl)c12
InChIInChI=1S/C24H20ClN7O3.C20H16BrClN4O3.C4H4N3.3C4H9.I2.Sn/c25-16-11-30-20(17-12-28-18(26)13-27-17)21-19(16)15(10-29-21)22(33)24(35)32-8-6-31(7-9-32)23(34)14-4-2-1-3-5-14;21-18-16-15(14(22)11-24-18)13(10-23-16)17(27)20(29)26-8-6-25(7-9-26)19(28)12-4-2-1-3-5-12;5-4-3-6-1-2-7-4;3*1-3-4-2;1-2;/h1-5,10-13,29H,6-9H2,(H2,26,28);1-5,10-11,23H,6-9H2;2-3H,(H2,5,7);3*1,3-4H2,2H3;;
InChIKeyBMMAIMCTZLWHLY-UHFFFAOYSA-N
MW1603.62 g/mol
LogP11.46
Rot. Bonds17

About 1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;molecular iodine;5-tributylstannylpyrazin-2-amine

1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;molecular iodine;5-tributylstannylpyrazin-2-amine (PubChem CID 157395107) has the molecular formula C60H67BrCl2I2N14O6Sn and a molecular weight of 1603.62 g/mol. Its IUPAC name is 1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;molecular iodine;5-tributylstannylpyrazin-2-amine.

Molecular Properties

Compound Name1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;molecular iodine;5-tributylstannylpyrazin-2-amine
PubChem CID157395107
Molecular FormulaC60H67BrCl2I2N14O6Sn
Molecular Weight1603.62 g/mol
Exact Mass1602.10
IUPAC Name1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;molecular iodine;5-tributylstannylpyrazin-2-amine
SMILESCCCC[Sn](CCCC)(CCCC)c1cnc(N)cn1.II.Nc1cnc(-c2ncc(Cl)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1.O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Br)ncc(Cl)c12
InChIInChI=1S/C24H20ClN7O3.C20H16BrClN4O3.C4H4N3.3C4H9.I2.Sn/c25-16-11-30-20(17-12-28-18(26)13-27-17)21-19(16)15(10-29-21)22(33)24(35)32-8-6-31(7-9-32)23(34)14-4-2-1-3-5-14;21-18-16-15(14(22)11-24-18)13(10-23-16)17(27)20(29)26-8-6-25(7-9-26)19(28)12-4-2-1-3-5-12;5-4-3-6-1-2-7-4;3*1-3-4-2;1-2;/h1-5,10-13,29H,6-9H2,(H2,26,28);1-5,10-11,23H,6-9H2;2-3H,(H2,5,7);3*1,3-4H2,2H3;;
InChIKeyBMMAIMCTZLWHLY-UHFFFAOYSA-N
XLogP11.46
TPSA276.34 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001603.62
LogP ≤ 511.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;molecular iodine;5-tributylstannylpyrazin-2-amine with MolForge

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Related Compounds

Piperazine, 1-[2-[7-(5-aminopyrazinyl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-1,2-dioxoethyl]-4-benzoyl-
CID 15958732
1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 59113448
6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(pyridine-3-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
CID 71155207
6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-N-[2-[4-(pyridine-3-carbonylamino)piperidin-1-yl]-3-pyridinyl]-1H-indole-2-carboxamide
CID 71155571
(E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 156564416
tris(2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[6-(4-methylphenyl)-5-oxohexyl]azanium);bis(2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[5-(4-methylphenyl)-5-oxopentyl]azanium);2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-(5-oxo-7-phenylheptyl)azanium;2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-(5-oxo-6-phenylhexyl)azanium;2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-(5-oxo-5-phenylpentyl)azanium;2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(1H-indol-3-yl)-5-oxohexyl]-dimethylazanium
CID 157110522
1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-prop-1-ynyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]ethane-1,2-dione;tributyl(prop-1-ynyl)stannane
CID 157130716
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;tributyl(phenyl)stannane
CID 157391803
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(dimethylamino)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 157445576
(5-amino-2-pyridinyl)-[(3R)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-1-[6-[3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-5-(dimethylamino)pent-3-en-2-one
CID 157486389
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;methane;tributyl(pyrimidin-5-yl)stannane
CID 157665148
1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;methane;5-tributylstannylpyrazin-2-amine
CID 157793817

Frequently Asked Questions

What is the IUPAC name of 1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;molecular iodine;5-tributylstannylpyrazin-2-amine?
The IUPAC name of 1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;molecular iodine;5-tributylstannylpyrazin-2-amine (CID 157395107) is 1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;molecular iodine;5-tributylstannylpyrazin-2-amine.
What is the SMILES notation for 1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;molecular iodine;5-tributylstannylpyrazin-2-amine?
The canonical SMILES for 1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;molecular iodine;5-tributylstannylpyrazin-2-amine is CCCC[Sn](CCCC)(CCCC)c1cnc(N)cn1.II.Nc1cnc(-c2ncc(Cl)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1.O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Br)ncc(Cl)c12.
What is the InChIKey of 1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;molecular iodine;5-tributylstannylpyrazin-2-amine?
The InChIKey is BMMAIMCTZLWHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O3.C20H16BrClN4O3.C4H4N3.3C4H9.I2.Sn/c25-16-11-30-20(17-12-28-18(26)13-27-17)21-19(16)15(10-29-21)22(33)24(35)32-8-6-31(7-9-32)23(34)14-4-2-1-3-5-14;21-18-16-15(14(22)11-24-18)13(10-23-16)17(27)20(29)26-8-6-25(7-9-26)19(28)12-4-2-1-3-5-12;5-4-3-6-1-2-7-4;3*1-3-4-2;1-2;/h1-5,10-13,29H,6-9H2,(H2,26,28);1-5,10-11,23H,6-9H2;2-3H,(H2,5,7);3*1,3-4H2,2H3;;.
What are the key properties of 1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;molecular iodine;5-tributylstannylpyrazin-2-amine?
1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;molecular iodine;5-tributylstannylpyrazin-2-amine has a molecular weight of 1603.62 g/mol, XLogP of 11.46, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;molecular iodine;5-tributylstannylpyrazin-2-amine is sourced from PubChem (CID 157395107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).