4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one

C₂₁H₂₃F₃N₆O — CID 170692857

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 170692857) has the molecular formula C₂₁H₂₃F₃N₆O and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 170692857
• Molecular Formula: C₂₁H₂₃F₃N₆O
• Molecular Weight: 432.45 g/mol
• Exact Mass: 432.19
• IUPAC Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCNCC3)c(=O)cc2n1
• InChI: InChI=1S/C21H23F3N6O/c1-12(14-4-3-5-15(19(14)22)20(23)24)26-21-16-11-30(29-8-6-25-7-9-29)18(31)10-17(16)27-13(2)28-21/h3-5,10-12,20,25H,6-9H2,1-2H3,(H,26,27,28)/t12-/m1/s1
• InChIKey: LUYYSQMEKFDGJH-GFCCVEGCSA-N
• XLogP: 2.89
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.45
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one (CID 170692857) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCNCC3)c(=O)cc2n1.

What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one?

The InChIKey is LUYYSQMEKFDGJH-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-12(14-4-3-5-15(19(14)22)20(23)24)26-21-16-11-30(29-8-6-25-7-9-29)18(31)10-17(16)27-13(2)28-21/h3-5,10-12,20,25H,6-9H2,1-2H3,(H,26,27,28)/t12-/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one?

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 432.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 170692857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170692857 — identifiers, structure, computed properties (public domain)

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