[(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

C25H28FN7O3 — CID 90827629

About [(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

[(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 (PubChem CID 90827629) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 90827629
• Molecular Formula: C25H28FN7O3
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.22
• IUPAC Name: [(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
• SMILES: COc1cccc(-c2cc(F)ccc2C2Cc3nc(N)nc(C)c3C(NO[C@H]3CN[C@H](CO)C3)=N2)n1
• InChI: InChI=1S/C25H28FN7O3/c1-13-23-21(32-25(27)29-13)10-20(31-24(23)33-36-16-9-15(12-34)28-11-16)17-7-6-14(26)8-18(17)19-4-3-5-22(30-19)35-2/h3-8,15-16,20,28,34H,9-12H2,1-2H3,(H,31,33)(H2,27,29,32)/t15-,16+,20?/m0/s1
• InChIKey: VSKCLJLKULHUNC-QRFGBVCESA-N
• XLogP: 1.86
• TPSA: 139.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is COc1cccc(-c2cc(F)ccc2C2Cc3nc(N)nc(C)c3C(NO[C@H]3CN[C@H](CO)C3)=N2)n1.

What is the InChIKey of [(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?

The InChIKey is VSKCLJLKULHUNC-QRFGBVCESA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-13-23-21(32-25(27)29-13)10-20(31-24(23)33-36-16-9-15(12-34)28-11-16)17-7-6-14(26)8-18(17)19-4-3-5-22(30-19)35-2/h3-8,15-16,20,28,34H,9-12H2,1-2H3,(H,31,33)(H2,27,29,32)/t15-,16+,20?/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 493.54 g/mol, XLogP of 1.86, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 90827629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).