1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one

C61H52Br2F3N17O6 — CID 159772006

IUPAC1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one
SMILESCOCOC(C)(C#CC(=O)c1c[nH]c2ncc(Br)nc12)c1cccc(F)c1.COCOC(C)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(Br)nc23)nc(N)n1.Cn1cc(-c2cnc3[nH]cc(-c4cc(C(C)(O)c5cccc(F)c5)nc(N)n4)c3n2)cn1
InChIInChI=1S/C22H19FN8O.C20H18BrFN6O2.C19H15BrFN3O3/c1-22(32,13-4-3-5-14(23)6-13)18-7-16(29-21(24)30-18)15-9-25-20-19(15)28-17(10-26-20)12-8-27-31(2)11-12;1-20(30-10-29-2,11-4-3-5-12(22)6-11)15-7-14(26-19(23)27-15)13-8-24-18-17(13)28-16(21)9-25-18;1-19(27-11-26-2,12-4-3-5-13(21)8-12)7-6-15(25)14-9-22-18-17(14)24-16(20)10-23-18/h3-11,32H,1-2H3,(H,25,26)(H2,24,29,30);3-9H,10H2,1-2H3,(H,24,25)(H2,23,26,27);3-5,8-10H,11H2,1-2H3,(H,22,23)
InChIKeyNGFUGGSUGUWXKW-UHFFFAOYSA-N
MW1336.00 g/mol
LogP10.16
Rot. Bonds15

About 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one

1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one (PubChem CID 159772006) has the molecular formula C61H52Br2F3N17O6 and a molecular weight of 1336.00 g/mol. Its IUPAC name is 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one.

Molecular Properties

Compound Name1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one
PubChem CID159772006
Molecular FormulaC61H52Br2F3N17O6
Molecular Weight1336.00 g/mol
Exact Mass1333.26
IUPAC Name1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one
SMILESCOCOC(C)(C#CC(=O)c1c[nH]c2ncc(Br)nc12)c1cccc(F)c1.COCOC(C)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(Br)nc23)nc(N)n1.Cn1cc(-c2cnc3[nH]cc(-c4cc(C(C)(O)c5cccc(F)c5)nc(N)n4)c3n2)cn1
InChIInChI=1S/C22H19FN8O.C20H18BrFN6O2.C19H15BrFN3O3/c1-22(32,13-4-3-5-14(23)6-13)18-7-16(29-21(24)30-18)15-9-25-20-19(15)28-17(10-26-20)12-8-27-31(2)11-12;1-20(30-10-29-2,11-4-3-5-12(22)6-11)15-7-14(26-19(23)27-15)13-8-24-18-17(13)28-16(21)9-25-18;1-19(27-11-26-2,12-4-3-5-13(21)8-12)7-6-15(25)14-9-22-18-17(14)24-16(20)10-23-18/h3-11,32H,1-2H3,(H,25,26)(H2,24,29,30);3-9H,10H2,1-2H3,(H,24,25)(H2,23,26,27);3-5,8-10H,11H2,1-2H3,(H,22,23)
InChIKeyNGFUGGSUGUWXKW-UHFFFAOYSA-N
XLogP10.16
TPSA320.35 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001336.00
LogP ≤ 510.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one with MolForge

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Related Compounds

1-[2-amino-6-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
CID 158731655
4-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-[4-fluoro-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one
CID 160379714
1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol;tert-butyl 3-iodo-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;3-fluoro-4-[3-(methoxymethoxy)pent-1-yn-3-yl]pyridine;4-(3-fluoro-4-pyridinyl)-4-(methoxymethoxy)-1-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]hex-2-yn-1-one;4-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)propyl]-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 160676546

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one?
The IUPAC name of 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one (CID 159772006) is 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one.
What is the SMILES notation for 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one?
The canonical SMILES for 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one is COCOC(C)(C#CC(=O)c1c[nH]c2ncc(Br)nc12)c1cccc(F)c1.COCOC(C)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(Br)nc23)nc(N)n1.Cn1cc(-c2cnc3[nH]cc(-c4cc(C(C)(O)c5cccc(F)c5)nc(N)n4)c3n2)cn1.
What is the InChIKey of 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one?
The InChIKey is NGFUGGSUGUWXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O.C20H18BrFN6O2.C19H15BrFN3O3/c1-22(32,13-4-3-5-14(23)6-13)18-7-16(29-21(24)30-18)15-9-25-20-19(15)28-17(10-26-20)12-8-27-31(2)11-12;1-20(30-10-29-2,11-4-3-5-12(22)6-11)15-7-14(26-19(23)27-15)13-8-24-18-17(13)28-16(21)9-25-18;1-19(27-11-26-2,12-4-3-5-13(21)8-12)7-6-15(25)14-9-22-18-17(14)24-16(20)10-23-18/h3-11,32H,1-2H3,(H,25,26)(H2,24,29,30);3-9H,10H2,1-2H3,(H,24,25)(H2,23,26,27);3-5,8-10H,11H2,1-2H3,(H,22,23).
What are the key properties of 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one?
1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one has a molecular weight of 1336.00 g/mol, XLogP of 10.16, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol;4-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine;1-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-(3-fluorophenyl)-4-(methoxymethoxy)pent-2-yn-1-one is sourced from PubChem (CID 159772006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).