8-[(3-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one

C27H29FN4O — CID 124958766

About 8-[(3-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one

8-[(3-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one (PubChem CID 124958766) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 8-[(3-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(3-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 124958766
• Molecular Formula: C27H29FN4O
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.23
• IUPAC Name: 8-[(3-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1nc([C@H]2CCN(CCc3ccccc3)C2)nc2c1CCC(=O)N2Cc1cccc(F)c1
• InChI: InChI=1S/C27H29FN4O/c1-19-24-10-11-25(33)32(17-21-8-5-9-23(28)16-21)27(24)30-26(29-19)22-13-15-31(18-22)14-12-20-6-3-2-4-7-20/h2-9,16,22H,10-15,17-18H2,1H3/t22-/m0/s1
• InChIKey: GINRNJRBKNYHLY-QFIPXVFZSA-N
• XLogP: 4.44
• TPSA: 49.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[(3-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(3-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one (CID 124958766) is 8-[(3-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(3-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(3-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one is Cc1nc([C@H]2CCN(CCc3ccccc3)C2)nc2c1CCC(=O)N2Cc1cccc(F)c1.

What is the InChIKey of 8-[(3-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GINRNJRBKNYHLY-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-19-24-10-11-25(33)32(17-21-8-5-9-23(28)16-21)27(24)30-26(29-19)22-13-15-31(18-22)14-12-20-6-3-2-4-7-20/h2-9,16,22H,10-15,17-18H2,1H3/t22-/m0/s1.

What are the key properties of 8-[(3-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?

8-[(3-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one has a molecular weight of 444.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-fluorophenyl)methyl]-4-methyl-2-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 124958766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).