(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

C26H29FN6O6 — CID 87255717

About (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

(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 (PubChem CID 87255717) has the molecular formula C26H29FN6O6 and a molecular weight of 540.55 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 87255717
• Molecular Formula: C26H29FN6O6
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.21
• IUPAC Name: (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
• SMILES: COc1cccc(-c2cc(F)ccc2C2Cc3nc(N)nc(C)c3C(NOC[C@H]3O[C@H](OC)[C@H](O)[C@@H]3O)=N2)n1
• InChI: InChI=1S/C26H29FN6O6/c1-12-21-18(32-26(28)29-12)10-17(31-24(21)33-38-11-19-22(34)23(35)25(37-3)39-19)14-8-7-13(27)9-15(14)16-5-4-6-20(30-16)36-2/h4-9,17,19,22-23,25,34-35H,10-11H2,1-3H3,(H,31,33)(H2,28,29,32)/t17?,19-,22-,23-,25+/m1/s1
• InChIKey: VBFBJLPJCLFQAK-PVMBLZJESA-N
• XLogP: 1.24
• TPSA: 166.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cccc(-c2cc(F)ccc2C2Cc3nc(N)nc(C)c3C(NOC[C@H]3O[C@H](OC)[C@H](O)[C@@H]3O)=N2)n1.

What is the InChIKey of (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?

The InChIKey is VBFBJLPJCLFQAK-PVMBLZJESA-N. The full InChI is InChI=1S/C26H29FN6O6/c1-12-21-18(32-26(28)29-12)10-17(31-24(21)33-38-11-19-22(34)23(35)25(37-3)39-19)14-8-7-13(27)9-15(14)16-5-4-6-20(30-16)36-2/h4-9,17,19,22-23,25,34-35H,10-11H2,1-3H3,(H,31,33)(H2,28,29,32)/t17?,19-,22-,23-,25+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 540.55 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 87255717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).