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

C37H39FN8O4 — CID 86683926

IUPAC3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-5-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-4-carbaldehyde
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cncc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C37H39FN8O4/c1-22-17-44(27-20-50-21-27)8-9-45(22)26-6-7-33(40-14-26)42-31-11-24(18-43(5)35(31)48)28-15-39-16-32(29(28)19-47)46-36(49)34-23(13-41-46)10-25(12-30(34)38)37(2,3)4/h6-7,10-16,18-19,22,27H,8-9,17,20-21H2,1-5H3,(H,40,42)/t22-/m0/s1
InChIKeyAOIOUGCMIURDRT-QFIPXVFZSA-N
MW678.77 g/mol
LogP4.44
Rot. Bonds7

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

3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-5-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-4-carbaldehyde (PubChem CID 86683926) has the molecular formula C37H39FN8O4 and a molecular weight of 678.77 g/mol. Its IUPAC name is 3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-5-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-5-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-4-carbaldehyde
PubChem CID86683926
Molecular FormulaC37H39FN8O4
Molecular Weight678.77 g/mol
Exact Mass678.31
IUPAC Name3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-5-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-4-carbaldehyde
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cncc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C37H39FN8O4/c1-22-17-44(27-20-50-21-27)8-9-45(22)26-6-7-33(40-14-26)42-31-11-24(18-43(5)35(31)48)28-15-39-16-32(29(28)19-47)46-36(49)34-23(13-41-46)10-25(12-30(34)38)37(2,3)4/h6-7,10-16,18-19,22,27H,8-9,17,20-21H2,1-5H3,(H,40,42)/t22-/m0/s1
InChIKeyAOIOUGCMIURDRT-QFIPXVFZSA-N
XLogP4.44
TPSA127.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.77
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-5-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-4-carbaldehyde?
The IUPAC name of 3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-5-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-4-carbaldehyde (CID 86683926) is 3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-5-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-5-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-4-carbaldehyde?
The canonical SMILES for 3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-5-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-4-carbaldehyde is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cncc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3C=O)cn(C)c2=O)nc1.
What is the InChIKey of 3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-5-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-4-carbaldehyde?
The InChIKey is AOIOUGCMIURDRT-QFIPXVFZSA-N. The full InChI is InChI=1S/C37H39FN8O4/c1-22-17-44(27-20-50-21-27)8-9-45(22)26-6-7-33(40-14-26)42-31-11-24(18-43(5)35(31)48)28-15-39-16-32(29(28)19-47)46-36(49)34-23(13-41-46)10-25(12-30(34)38)37(2,3)4/h6-7,10-16,18-19,22,27H,8-9,17,20-21H2,1-5H3,(H,40,42)/t22-/m0/s1.
What are the key properties of 3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-5-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-4-carbaldehyde?
3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-5-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-4-carbaldehyde has a molecular weight of 678.77 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-5-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-4-carbaldehyde is sourced from PubChem (CID 86683926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).