5-bromo-1-methyl-3-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]pyridin-2-one;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde;[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]boronic acid

C69H74BBrFN15O13 — CID 158237789

IUPAC5-bromo-1-methyl-3-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]pyridin-2-one;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde;[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]boronic acid
SMILESC[C@@H]1COCCN1C(=O)c1ccc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3C=O)cn(C)c2=O)nc1.C[C@@H]1COCCN1C(=O)c1ccc(Nc2cc(B(O)O)cn(C)c2=O)nc1.C[C@@H]1COCCN1C(=O)c1ccc(Nc2cc(Br)cn(C)c2=O)nc1
InChIInChI=1S/C35H34FN7O5.C17H21BN4O5.C17H19BrN4O3/c1-20-19-48-11-10-42(20)32(45)21-6-7-29(38-15-21)40-28-13-23(17-41(5)33(28)46)25-8-9-37-31(26(25)18-44)43-34(47)30-22(16-39-43)12-24(14-27(30)36)35(2,3)4;1-11-10-27-6-5-22(11)16(23)12-3-4-15(19-8-12)20-14-7-13(18(25)26)9-21(2)17(14)24;1-11-10-25-6-5-22(11)16(23)12-3-4-15(19-8-12)20-14-7-13(18)9-21(2)17(14)24/h6-9,12-18,20H,10-11,19H2,1-5H3,(H,38,40);3-4,7-9,11,25-26H,5-6,10H2,1-2H3,(H,19,20);3-4,7-9,11H,5-6,10H2,1-2H3,(H,19,20)/t20-;2*11-/m111/s1
InChIKeyGFEISQZEOINAMZ-RZBAHMMDSA-N
MW1431.16 g/mol
LogP5.61
Rot. Bonds13

About 5-bromo-1-methyl-3-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]pyridin-2-one;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde;[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]boronic acid

5-bromo-1-methyl-3-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]pyridin-2-one;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde;[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]boronic acid (PubChem CID 158237789) has the molecular formula C69H74BBrFN15O13 and a molecular weight of 1431.16 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]pyridin-2-one;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde;[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name5-bromo-1-methyl-3-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]pyridin-2-one;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde;[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]boronic acid
PubChem CID158237789
Molecular FormulaC69H74BBrFN15O13
Molecular Weight1431.16 g/mol
Exact Mass1429.49
IUPAC Name5-bromo-1-methyl-3-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]pyridin-2-one;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde;[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]boronic acid
SMILESC[C@@H]1COCCN1C(=O)c1ccc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3C=O)cn(C)c2=O)nc1.C[C@@H]1COCCN1C(=O)c1ccc(Nc2cc(B(O)O)cn(C)c2=O)nc1.C[C@@H]1COCCN1C(=O)c1ccc(Nc2cc(Br)cn(C)c2=O)nc1
InChIInChI=1S/C35H34FN7O5.C17H21BN4O5.C17H19BrN4O3/c1-20-19-48-11-10-42(20)32(45)21-6-7-29(38-15-21)40-28-13-23(17-41(5)33(28)46)25-8-9-37-31(26(25)18-44)43-34(47)30-22(16-39-43)12-24(14-27(30)36)35(2,3)4;1-11-10-27-6-5-22(11)16(23)12-3-4-15(19-8-12)20-14-7-13(18(25)26)9-21(2)17(14)24;1-11-10-25-6-5-22(11)16(23)12-3-4-15(19-8-12)20-14-7-13(18)9-21(2)17(14)24/h6-9,12-18,20H,10-11,19H2,1-5H3,(H,38,40);3-4,7-9,11,25-26H,5-6,10H2,1-2H3,(H,19,20);3-4,7-9,11H,5-6,10H2,1-2H3,(H,19,20)/t20-;2*11-/m111/s1
InChIKeyGFEISQZEOINAMZ-RZBAHMMDSA-N
XLogP5.61
TPSA334.69 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001431.16
LogP ≤ 55.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-bromo-1-methyl-3-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]pyridin-2-one;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde;[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]boronic acid with MolForge

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Related Compounds

6-Tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)pyridin-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
CID 78324637
6-[3-[2-(4-Tert-butylphenyl)-2-oxoethyl]-2-(fluoromethyl)phenyl]-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one
CID 58540408
2-(6-tert-Butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-{1-methyl-5-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-6-oxo-1,6-dihydro-pyridin-3-yl}-benzaldehyde
CID 59473809
6-Tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-pyridazin-3-yl]-2-pyridyl]phthalazin-1-one
CID 71257854
2'-(6-tert-Butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-3'-hydroxymethyl-1-methyl-5-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-1H-[3,4']bipyridinyl-6-one
CID 71257880
6-tert-butyl-8-fluoro-2-[4-[3-(hydroxymethyl)-1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-2H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one
CID 71259653
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-4-(1-methyl-5-(5-(1-methylpiperidin-4-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridazin-3-yl)nicotinaldehyde
CID 86676931
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-4-(1-methyl-5-(5-(morpholine-4-carbonyl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)nicotinaldehyde
CID 86676933
2-(6-tert-Butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-4-(1-methyl-5-(5-(4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)nicotinaldehyde
CID 86683916
(R)-2-(6-tert-Butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-4-(1-methyl-5-(5-(2-methyl-4-(oxetan-3-yl)piperazine-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)nicotinaldehyde
CID 86683920
3-(6-tert-Butyl-8-fluoro-1-oxo-1,2-dihydrophthalazin-2-yl)-5-[1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo-1,6-dihydro-pyridin-3-yl]pyridine-4-carbaldehyde
CID 86683926
2-(6-tert-Butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-4-(5-(5-((2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)nicotinaldehyde
CID 86683928

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]pyridin-2-one;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde;[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]boronic acid?
The IUPAC name of 5-bromo-1-methyl-3-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]pyridin-2-one;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde;[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]boronic acid (CID 158237789) is 5-bromo-1-methyl-3-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]pyridin-2-one;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde;[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]boronic acid.
What is the SMILES notation for 5-bromo-1-methyl-3-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]pyridin-2-one;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde;[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]boronic acid?
The canonical SMILES for 5-bromo-1-methyl-3-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]pyridin-2-one;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde;[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]boronic acid is C[C@@H]1COCCN1C(=O)c1ccc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3C=O)cn(C)c2=O)nc1.C[C@@H]1COCCN1C(=O)c1ccc(Nc2cc(B(O)O)cn(C)c2=O)nc1.C[C@@H]1COCCN1C(=O)c1ccc(Nc2cc(Br)cn(C)c2=O)nc1.
What is the InChIKey of 5-bromo-1-methyl-3-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]pyridin-2-one;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde;[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]boronic acid?
The InChIKey is GFEISQZEOINAMZ-RZBAHMMDSA-N. The full InChI is InChI=1S/C35H34FN7O5.C17H21BN4O5.C17H19BrN4O3/c1-20-19-48-11-10-42(20)32(45)21-6-7-29(38-15-21)40-28-13-23(17-41(5)33(28)46)25-8-9-37-31(26(25)18-44)43-34(47)30-22(16-39-43)12-24(14-27(30)36)35(2,3)4;1-11-10-27-6-5-22(11)16(23)12-3-4-15(19-8-12)20-14-7-13(18(25)26)9-21(2)17(14)24;1-11-10-25-6-5-22(11)16(23)12-3-4-15(19-8-12)20-14-7-13(18)9-21(2)17(14)24/h6-9,12-18,20H,10-11,19H2,1-5H3,(H,38,40);3-4,7-9,11,25-26H,5-6,10H2,1-2H3,(H,19,20);3-4,7-9,11H,5-6,10H2,1-2H3,(H,19,20)/t20-;2*11-/m111/s1.
What are the key properties of 5-bromo-1-methyl-3-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]pyridin-2-one;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde;[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]boronic acid?
5-bromo-1-methyl-3-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]pyridin-2-one;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde;[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]boronic acid has a molecular weight of 1431.16 g/mol, XLogP of 5.61, 13 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]pyridin-2-one;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde;[1-methyl-5-[[5-[(3R)-3-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]boronic acid is sourced from PubChem (CID 158237789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).