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

C71H81F3N22O14 — CID 159749644

About 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

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 (PubChem CID 159749644) has the molecular formula C71H81F3N22O14 and a molecular weight of 1523.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159749644
• Molecular Formula: C71H81F3N22O14
• Molecular Weight: 1523.56 g/mol
• Exact Mass: 1522.63
• IUPAC Name: 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
• SMILES: COc1cncc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCC3OC(OC)C(O)C3O)=N2)n1.COc1cncc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCCC(O)CO)=N2)n1.COc1nc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCCC(O)CO)=N2)cnc1N
• InChI: InChI=1S/C25H28FN7O6.C23H27FN8O4.C23H26FN7O4/c1-11-20-16(32-25(27)29-11)7-15(31-23(20)33-38-10-18-21(34)22(35)24(37-3)39-18)13-5-4-12(26)6-14(13)17-8-28-9-19(30-17)36-2;1-11-19-17(31-23(26)28-11)8-16(29-21(19)32-36-6-5-13(34)10-33)14-4-3-12(24)7-15(14)18-9-27-20(25)22(30-18)35-2;1-12-21-18(30-23(25)27-12)8-17(29-22(21)31-35-6-5-14(33)11-32)15-4-3-13(24)7-16(15)19-9-26-10-20(28-19)34-2/h4-6,8-9,15,18,21-22,24,34-35H,7,10H2,1-3H3,(H,31,33)(H2,27,29,32);3-4,7,9,13,16,33-34H,5-6,8,10H2,1-2H3,(H2,25,27)(H,29,32)(H2,26,28,31);3-4,7,9-10,14,17,32-33H,5-6,8,11H2,1-2H3,(H,29,31)(H2,25,27,30)/t15-,18?,21?,22?,24?;13?,16-;14?,17-/m111/s1
• InChIKey: NDMIKRQWWFJHGH-FNBQZVFLSA-N
• XLogP: 2.77
• TPSA: 527.15 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1523.56
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cncc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCC3OC(OC)C(O)C3O)=N2)n1.COc1cncc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCCC(O)CO)=N2)n1.COc1nc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(NOCCC(O)CO)=N2)cnc1N.

What is the InChIKey of 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?

The InChIKey is NDMIKRQWWFJHGH-FNBQZVFLSA-N. The full InChI is InChI=1S/C25H28FN7O6.C23H27FN8O4.C23H26FN7O4/c1-11-20-16(32-25(27)29-11)7-15(31-23(20)33-38-10-18-21(34)22(35)24(37-3)39-18)13-5-4-12(26)6-14(13)17-8-28-9-19(30-17)36-2;1-11-19-17(31-23(26)28-11)8-16(29-21(19)32-36-6-5-13(34)10-33)14-4-3-12(24)7-15(14)18-9-27-20(25)22(30-18)35-2;1-12-21-18(30-23(25)27-12)8-17(29-22(21)31-35-6-5-14(33)11-32)15-4-3-13(24)7-16(15)19-9-26-10-20(28-19)34-2/h4-6,8-9,15,18,21-22,24,34-35H,7,10H2,1-3H3,(H,31,33)(H2,27,29,32);3-4,7,9,13,16,33-34H,5-6,8,10H2,1-2H3,(H2,25,27)(H,29,32)(H2,26,28,31);3-4,7,9-10,14,17,32-33H,5-6,8,11H2,1-2H3,(H,29,31)(H2,25,27,30)/t15-,18?,21?,22?,24?;13?,16-;14?,17-/m111/s1.

What are the key properties of 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?

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 has a molecular weight of 1523.56 g/mol, XLogP of 2.77, 23 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159749644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).