1-[(3S)-3-[8-[(4-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one

C25H33FN4O2 — CID 92622457

About 1-[(3S)-3-[8-[(4-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one

1-[(3S)-3-[8-[(4-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one (PubChem CID 92622457) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 1-[(3S)-3-[8-[(4-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[8-[(4-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• PubChem CID: 92622457
• Molecular Formula: C25H33FN4O2
• Molecular Weight: 440.56 g/mol
• Exact Mass: 440.26
• IUPAC Name: 1-[(3S)-3-[8-[(4-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• SMILES: COC(C)(C)C(=O)N1CCC[C@H](c2nc(C)c3c(n2)N(Cc2ccc(F)cc2)CCC3)C1
• InChI: InChI=1S/C25H33FN4O2/c1-17-21-8-6-13-29(15-18-9-11-20(26)12-10-18)23(21)28-22(27-17)19-7-5-14-30(16-19)24(31)25(2,3)32-4/h9-12,19H,5-8,13-16H2,1-4H3/t19-/m0/s1
• InChIKey: KQMAGSCPABSEBL-IBGZPJMESA-N
• XLogP: 4.01
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.56
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[8-[(4-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?

The IUPAC name of 1-[(3S)-3-[8-[(4-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one (CID 92622457) is 1-[(3S)-3-[8-[(4-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one.

What is the SMILES notation for 1-[(3S)-3-[8-[(4-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?

The canonical SMILES for 1-[(3S)-3-[8-[(4-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one is COC(C)(C)C(=O)N1CCC[C@H](c2nc(C)c3c(n2)N(Cc2ccc(F)cc2)CCC3)C1.

What is the InChIKey of 1-[(3S)-3-[8-[(4-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?

The InChIKey is KQMAGSCPABSEBL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-17-21-8-6-13-29(15-18-9-11-20(26)12-10-18)23(21)28-22(27-17)19-7-5-14-30(16-19)24(31)25(2,3)32-4/h9-12,19H,5-8,13-16H2,1-4H3/t19-/m0/s1.

What are the key properties of 1-[(3S)-3-[8-[(4-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?

1-[(3S)-3-[8-[(4-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one has a molecular weight of 440.56 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[8-[(4-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 92622457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).