methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate

C26H28F3N5O3 — CID 169027511

About methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate

methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 169027511) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate
• PubChem CID: 169027511
• Molecular Formula: C26H28F3N5O3
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.21
• IUPAC Name: methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate
• SMILES: C=C[C@@H](Nc1nc(C)nc2cc(=O)n(C3(C)CCN(C(=O)OC)CC3)cc12)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C26H28F3N5O3/c1-5-19(16-7-6-8-17(22(16)27)23(28)29)32-24-18-14-34(21(35)13-20(18)30-15(2)31-24)26(3)9-11-33(12-10-26)25(36)37-4/h5-8,13-14,19,23H,1,9-12H2,2-4H3,(H,30,31,32)/t19-/m1/s1
• InChIKey: KPKLECQEJHFVGP-LJQANCHMSA-N
• XLogP: 5.09
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate?

The IUPAC name of methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate (CID 169027511) is methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate?

The canonical SMILES for methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate is C=C[C@@H](Nc1nc(C)nc2cc(=O)n(C3(C)CCN(C(=O)OC)CC3)cc12)c1cccc(C(F)F)c1F.

What is the InChIKey of methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate?

The InChIKey is KPKLECQEJHFVGP-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-5-19(16-7-6-8-17(22(16)27)23(28)29)32-24-18-14-34(21(35)13-20(18)30-15(2)31-24)26(3)9-11-33(12-10-26)25(36)37-4/h5-8,13-14,19,23H,1,9-12H2,2-4H3,(H,30,31,32)/t19-/m1/s1.

What are the key properties of methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate?

methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 515.54 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 169027511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).