[(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

C28H30FN7O5 — CID 58166112

About [(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

[(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 (PubChem CID 58166112) has the molecular formula C28H30FN7O5 and a molecular weight of 563.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 58166112
• Molecular Formula: C28H30FN7O5
• Molecular Weight: 563.59 g/mol
• Exact Mass: 563.23
• IUPAC Name: [(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
• SMILES: COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)ncc3C(NOC[C@@H]3C[C@@H](OC(C)=O)CN3C(C)=O)=N2)n1
• InChI: InChI=1S/C28H30FN7O5/c1-15(37)36-13-19(41-16(2)38)10-18(36)14-40-35-27-22-12-31-28(30)34-25(22)11-24(33-27)20-8-7-17(29)9-21(20)23-5-4-6-26(32-23)39-3/h4-9,12,18-19,24H,10-11,13-14H2,1-3H3,(H,33,35)(H2,30,31,34)/t18-,19+,24+/m0/s1
• InChIKey: XTBJSBHKJIOTMA-XLNZFTOWSA-N
• XLogP: 2.39
• TPSA: 154.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.59
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)ncc3C(NOC[C@@H]3C[C@@H](OC(C)=O)CN3C(C)=O)=N2)n1.

What is the InChIKey of [(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?

The InChIKey is XTBJSBHKJIOTMA-XLNZFTOWSA-N. The full InChI is InChI=1S/C28H30FN7O5/c1-15(37)36-13-19(41-16(2)38)10-18(36)14-40-35-27-22-12-31-28(30)34-25(22)11-24(33-27)20-8-7-17(29)9-21(20)23-5-4-6-26(32-23)39-3/h4-9,12,18-19,24H,10-11,13-14H2,1-3H3,(H,33,35)(H2,30,31,34)/t18-,19+,24+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 563.59 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 58166112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).