2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde

C38H41FN8O4 — CID 86683931

IUPAC2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
SMILESCC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C38H41FN8O4/c1-6-26-19-45(28-21-51-22-28)11-12-46(26)27-7-8-33(41-17-27)43-32-14-24(18-44(5)36(32)49)29-9-10-40-35(30(29)20-48)47-37(50)34-23(16-42-47)13-25(15-31(34)39)38(2,3)4/h7-10,13-18,20,26,28H,6,11-12,19,21-22H2,1-5H3,(H,41,43)/t26-/m0/s1
InChIKeyLUXBFICLXCOCQZ-SANMLTNESA-N
MW692.80 g/mol
LogP4.83
Rot. Bonds8

About 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde

2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde (PubChem CID 86683931) has the molecular formula C38H41FN8O4 and a molecular weight of 692.80 g/mol. Its IUPAC name is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
PubChem CID86683931
Molecular FormulaC38H41FN8O4
Molecular Weight692.80 g/mol
Exact Mass692.32
IUPAC Name2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
SMILESCC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C38H41FN8O4/c1-6-26-19-45(28-21-51-22-28)11-12-46(26)27-7-8-33(41-17-27)43-32-14-24(18-44(5)36(32)49)29-9-10-40-35(30(29)20-48)47-37(50)34-23(16-42-47)13-25(15-31(34)39)38(2,3)4/h7-10,13-18,20,26,28H,6,11-12,19,21-22H2,1-5H3,(H,41,43)/t26-/m0/s1
InChIKeyLUXBFICLXCOCQZ-SANMLTNESA-N
XLogP4.83
TPSA127.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
The IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde (CID 86683931) is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde is CC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3C=O)cn(C)c2=O)nc1.
What is the InChIKey of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
The InChIKey is LUXBFICLXCOCQZ-SANMLTNESA-N. The full InChI is InChI=1S/C38H41FN8O4/c1-6-26-19-45(28-21-51-22-28)11-12-46(26)27-7-8-33(41-17-27)43-32-14-24(18-44(5)36(32)49)29-9-10-40-35(30(29)20-48)47-37(50)34-23(16-42-47)13-25(15-31(34)39)38(2,3)4/h7-10,13-18,20,26,28H,6,11-12,19,21-22H2,1-5H3,(H,41,43)/t26-/m0/s1.
What are the key properties of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde has a molecular weight of 692.80 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S)-2-ethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 86683931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).