6-[(3S)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one

C25H26F3N5O2 — CID 169027541

About 6-[(3S)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one

6-[(3S)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 169027541) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 6-[(3S)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[(3S)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 169027541
• Molecular Formula: C25H26F3N5O2
• Molecular Weight: 485.51 g/mol
• Exact Mass: 485.20
• IUPAC Name: 6-[(3S)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
• SMILES: C=C[C@@H](Nc1nc(C)nc2cc(=O)n([C@@]3(C)CCN(C(C)=O)C3)cc12)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C25H26F3N5O2/c1-5-19(16-7-6-8-17(22(16)26)23(27)28)31-24-18-12-33(21(35)11-20(18)29-14(2)30-24)25(4)9-10-32(13-25)15(3)34/h5-8,11-12,19,23H,1,9-10,13H2,2-4H3,(H,29,30,31)/t19-,25+/m1/s1
• InChIKey: QSMQALCIQUCYKR-CLOONOSVSA-N
• XLogP: 4.48
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.51
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 6-[(3S)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 169027541) is 6-[(3S)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[(3S)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[(3S)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is C=C[C@@H](Nc1nc(C)nc2cc(=O)n([C@@]3(C)CCN(C(C)=O)C3)cc12)c1cccc(C(F)F)c1F.

What is the InChIKey of 6-[(3S)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?

The InChIKey is QSMQALCIQUCYKR-CLOONOSVSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-5-19(16-7-6-8-17(22(16)26)23(27)28)31-24-18-12-33(21(35)11-20(18)29-14(2)30-24)25(4)9-10-32(13-25)15(3)34/h5-8,11-12,19,23H,1,9-10,13H2,2-4H3,(H,29,30,31)/t19-,25+/m1/s1.

What are the key properties of 6-[(3S)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?

6-[(3S)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 485.51 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 169027541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).