7-[2-(fluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

C27H34FN5O2 — CID 167574727

About 7-[2-(fluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

7-[2-(fluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (PubChem CID 167574727) has the molecular formula C27H34FN5O2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 7-[2-(fluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-[2-(fluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• PubChem CID: 167574727
• Molecular Formula: C27H34FN5O2
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.27
• IUPAC Name: 7-[2-(fluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• SMILES: [C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2ccccc2CF)C3)C1
• InChI: InChI=1S/C27H34FN5O2/c1-29-15-19-7-5-12-33(16-19)26-23-18-34-25(22-10-4-3-8-20(22)14-28)13-24(23)30-27(31-26)35-17-21-9-6-11-32(21)2/h3-4,8,10,19,21,25H,5-7,9,11-18H2,2H3/t19-,21-,25?/m0/s1
• InChIKey: BDXUFNLWOUQVAV-BODDRMQBSA-N
• XLogP: 4.37
• TPSA: 55.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-(fluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The IUPAC name of 7-[2-(fluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (CID 167574727) is 7-[2-(fluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

What is the SMILES notation for 7-[2-(fluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The canonical SMILES for 7-[2-(fluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is [C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2ccccc2CF)C3)C1.

What is the InChIKey of 7-[2-(fluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The InChIKey is BDXUFNLWOUQVAV-BODDRMQBSA-N. The full InChI is InChI=1S/C27H34FN5O2/c1-29-15-19-7-5-12-33(16-19)26-23-18-34-25(22-10-4-3-8-20(22)14-28)13-24(23)30-27(31-26)35-17-21-9-6-11-32(21)2/h3-4,8,10,19,21,25H,5-7,9,11-18H2,2H3/t19-,21-,25?/m0/s1.

What are the key properties of 7-[2-(fluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

7-[2-(fluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine has a molecular weight of 479.60 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(fluoromethyl)phenyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is sourced from PubChem (CID 167574727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).