5-[5-(6-tert-butyl-8-fluoro-1H-phthalazin-2-yl)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one

C37H43FN8O3 — CID 74223958

About 5-[5-(6-tert-butyl-8-fluoro-1H-phthalazin-2-yl)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one

5-[5-(6-tert-butyl-8-fluoro-1H-phthalazin-2-yl)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one (PubChem CID 74223958) has the molecular formula C37H43FN8O3 and a molecular weight of 666.80 g/mol. Its IUPAC name is 5-[5-(6-tert-butyl-8-fluoro-1H-phthalazin-2-yl)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one.

Molecular Properties

• Compound Name: 5-[5-(6-tert-butyl-8-fluoro-1H-phthalazin-2-yl)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one
• PubChem CID: 74223958
• Molecular Formula: C37H43FN8O3
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.34
• IUPAC Name: 5-[5-(6-tert-butyl-8-fluoro-1H-phthalazin-2-yl)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one
• SMILES: C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cncc(N4Cc5c(F)cc(C(C)(C)C)cc5C=N4)c3CO)cn(C)c2=O)nc1
• InChI: InChI=1S/C37H43FN8O3/c1-23-17-44(28-21-49-22-28)8-9-45(23)27-6-7-35(40-14-27)42-33-11-25(18-43(5)36(33)48)29-15-39-16-34(31(29)20-47)46-19-30-24(13-41-46)10-26(12-32(30)38)37(2,3)4/h6-7,10-16,18,23,28,47H,8-9,17,19-22H2,1-5H3,(H,40,42)/t23-/m0/s1
• InChIKey: RJPWIHHPFCXDRE-QHCPKHFHSA-N
• XLogP: 4.78
• TPSA: 111.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.80
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[5-(6-tert-butyl-8-fluoro-1H-phthalazin-2-yl)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one?

The IUPAC name of 5-[5-(6-tert-butyl-8-fluoro-1H-phthalazin-2-yl)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one (CID 74223958) is 5-[5-(6-tert-butyl-8-fluoro-1H-phthalazin-2-yl)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one.

What is the SMILES notation for 5-[5-(6-tert-butyl-8-fluoro-1H-phthalazin-2-yl)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one?

The canonical SMILES for 5-[5-(6-tert-butyl-8-fluoro-1H-phthalazin-2-yl)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cncc(N4Cc5c(F)cc(C(C)(C)C)cc5C=N4)c3CO)cn(C)c2=O)nc1.

What is the InChIKey of 5-[5-(6-tert-butyl-8-fluoro-1H-phthalazin-2-yl)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one?

The InChIKey is RJPWIHHPFCXDRE-QHCPKHFHSA-N. The full InChI is InChI=1S/C37H43FN8O3/c1-23-17-44(28-21-49-22-28)8-9-45(23)27-6-7-35(40-14-27)42-33-11-25(18-43(5)36(33)48)29-15-39-16-34(31(29)20-47)46-19-30-24(13-41-46)10-26(12-32(30)38)37(2,3)4/h6-7,10-16,18,23,28,47H,8-9,17,19-22H2,1-5H3,(H,40,42)/t23-/m0/s1.

What are the key properties of 5-[5-(6-tert-butyl-8-fluoro-1H-phthalazin-2-yl)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one?

5-[5-(6-tert-butyl-8-fluoro-1H-phthalazin-2-yl)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one has a molecular weight of 666.80 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(6-tert-butyl-8-fluoro-1H-phthalazin-2-yl)-4-(hydroxymethyl)-3-pyridinyl]-1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one is sourced from PubChem (CID 74223958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).