(2S)-4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoic acid;methyl (2S)-4-[[(7R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoate

C43H46BrF2N11O9 — CID 159788597

IUPAC(2S)-4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoic acid;methyl (2S)-4-[[(7R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoate
SMILESCOC(=O)[C@@H](O)CCONC1=N[C@@H](c2ccc(F)cc2Br)Cc2nc(N)nc(C)c21.COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCC[C@H](O)C(=O)O)=N2)n1
InChIInChI=1S/C24H25FN6O5.C19H21BrFN5O4/c1-12-21-18(30-24(26)27-12)11-17(29-22(21)31-36-9-8-19(32)23(33)34)14-7-6-13(25)10-15(14)16-4-3-5-20(28-16)35-2;1-9-16-14(25-19(22)23-9)8-13(11-4-3-10(21)7-12(11)20)24-17(16)26-30-6-5-15(27)18(28)29-2/h3-7,10,17,19,32H,8-9,11H2,1-2H3,(H,29,31)(H,33,34)(H2,26,27,30);3-4,7,13,15,27H,5-6,8H2,1-2H3,(H,24,26)(H2,22,23,25)/t17-,19+;13-,15+/m11/s1
InChIKeyNIGRJHDHOVGHRQ-QOQRSNNBSA-N
MW978.81 g/mol
LogP3.74
Rot. Bonds14

About (2S)-4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoic acid;methyl (2S)-4-[[(7R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoate

(2S)-4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoic acid;methyl (2S)-4-[[(7R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoate (PubChem CID 159788597) has the molecular formula C43H46BrF2N11O9 and a molecular weight of 978.81 g/mol. Its IUPAC name is (2S)-4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoic acid;methyl (2S)-4-[[(7R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoate.

Molecular Properties

Compound Name(2S)-4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoic acid;methyl (2S)-4-[[(7R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoate
PubChem CID159788597
Molecular FormulaC43H46BrF2N11O9
Molecular Weight978.81 g/mol
Exact Mass977.26
IUPAC Name(2S)-4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoic acid;methyl (2S)-4-[[(7R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoate
SMILESCOC(=O)[C@@H](O)CCONC1=N[C@@H](c2ccc(F)cc2Br)Cc2nc(N)nc(C)c21.COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCC[C@H](O)C(=O)O)=N2)n1
InChIInChI=1S/C24H25FN6O5.C19H21BrFN5O4/c1-12-21-18(30-24(26)27-12)11-17(29-22(21)31-36-9-8-19(32)23(33)34)14-7-6-13(25)10-15(14)16-4-3-5-20(28-16)35-2;1-9-16-14(25-19(22)23-9)8-13(11-4-3-10(21)7-12(11)20)24-17(16)26-30-6-5-15(27)18(28)29-2/h3-7,10,17,19,32H,8-9,11H2,1-2H3,(H,29,31)(H,33,34)(H2,26,27,30);3-4,7,13,15,27H,5-6,8H2,1-2H3,(H,24,26)(H2,22,23,25)/t17-,19+;13-,15+/m11/s1
InChIKeyNIGRJHDHOVGHRQ-QOQRSNNBSA-N
XLogP3.74
TPSA297.02 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.81
LogP ≤ 53.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoic acid;methyl (2S)-4-[[(7R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoate with MolForge

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Related Compounds

(7R)-5-N-(3,4-diaminobutoxy)-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidine-2,5-diamine
CID 89089328
2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-1-pyrrolidin-1-ylethanone
CID 76700426
(2R,3S,4R,5S)-2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]-5-methoxyoxolane-3,4-diol
CID 87255717
(7R)-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-5-N-[[(2S)-oxan-2-yl]methoxy]-7,8-dihydropyrido[4,3-d]pyrimidine-2,5-diamine
CID 58166155
2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide
CID 76700483
2-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetaldehyde
CID 87255740
[(2S,4R)-4-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxypyrrolidin-2-yl]methanol
CID 90827629
4-[[(7R)-2-amino-7-[2-(5-amino-6-methoxypyrazin-2-yl)-4-fluorophenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxybutane-1,2-diol;4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxypyrazin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxybutane-1,2-diol;2-[[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxypyrazin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]-5-methoxyoxolane-3,4-diol
CID 159749644
2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid
CID 74943084
[(3R,5S)-1-acetyl-5-[[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxymethyl]pyrrolidin-3-yl] acetate
CID 58166112
(2S)-3-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxypropane-1,2-diol
CID 91243407
2-[[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxymethyl]propane-1,3-diol
CID 74943170

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoic acid;methyl (2S)-4-[[(7R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoate?
The IUPAC name of (2S)-4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoic acid;methyl (2S)-4-[[(7R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoate (CID 159788597) is (2S)-4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoic acid;methyl (2S)-4-[[(7R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoate.
What is the SMILES notation for (2S)-4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoic acid;methyl (2S)-4-[[(7R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoate?
The canonical SMILES for (2S)-4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoic acid;methyl (2S)-4-[[(7R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoate is COC(=O)[C@@H](O)CCONC1=N[C@@H](c2ccc(F)cc2Br)Cc2nc(N)nc(C)c21.COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCC[C@H](O)C(=O)O)=N2)n1.
What is the InChIKey of (2S)-4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoic acid;methyl (2S)-4-[[(7R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoate?
The InChIKey is NIGRJHDHOVGHRQ-QOQRSNNBSA-N. The full InChI is InChI=1S/C24H25FN6O5.C19H21BrFN5O4/c1-12-21-18(30-24(26)27-12)11-17(29-22(21)31-36-9-8-19(32)23(33)34)14-7-6-13(25)10-15(14)16-4-3-5-20(28-16)35-2;1-9-16-14(25-19(22)23-9)8-13(11-4-3-10(21)7-12(11)20)24-17(16)26-30-6-5-15(27)18(28)29-2/h3-7,10,17,19,32H,8-9,11H2,1-2H3,(H,29,31)(H,33,34)(H2,26,27,30);3-4,7,13,15,27H,5-6,8H2,1-2H3,(H,24,26)(H2,22,23,25)/t17-,19+;13-,15+/m11/s1.
What are the key properties of (2S)-4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoic acid;methyl (2S)-4-[[(7R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoate?
(2S)-4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoic acid;methyl (2S)-4-[[(7R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoate has a molecular weight of 978.81 g/mol, XLogP of 3.74, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(7R)-2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoic acid;methyl (2S)-4-[[(7R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-yl]amino]oxy-2-hydroxybutanoate is sourced from PubChem (CID 159788597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).