6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one

C36H39FN6O4 — CID 46908323

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCC(C)(O)CC3)cn2)c1=O
InChIInChI=1S/C36H39FN6O4/c1-35(2,3)24-15-22-18-39-43(34(46)32(22)28(37)17-24)30-8-6-7-26(27(30)21-44)23-16-29(33(45)41(5)20-23)40-31-10-9-25(19-38-31)42-13-11-36(4,47)12-14-42/h6-10,15-20,44,47H,11-14,21H2,1-5H3,(H,38,40)
InChIKeyJOOISMUNPHAYMT-UHFFFAOYSA-N
MW638.74 g/mol
LogP5.17
Rot. Bonds6

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one (PubChem CID 46908323) has the molecular formula C36H39FN6O4 and a molecular weight of 638.74 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
PubChem CID46908323
Molecular FormulaC36H39FN6O4
Molecular Weight638.74 g/mol
Exact Mass638.30
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCC(C)(O)CC3)cn2)c1=O
InChIInChI=1S/C36H39FN6O4/c1-35(2,3)24-15-22-18-39-43(34(46)32(22)28(37)17-24)30-8-6-7-26(27(30)21-44)23-16-29(33(45)41(5)20-23)40-31-10-9-25(19-38-31)42-13-11-36(4,47)12-14-42/h6-10,15-20,44,47H,11-14,21H2,1-5H3,(H,38,40)
InChIKeyJOOISMUNPHAYMT-UHFFFAOYSA-N
XLogP5.17
TPSA125.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one (CID 46908323) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one is Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCC(C)(O)CC3)cn2)c1=O.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The InChIKey is JOOISMUNPHAYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN6O4/c1-35(2,3)24-15-22-18-39-43(34(46)32(22)28(37)17-24)30-8-6-7-26(27(30)21-44)23-16-29(33(45)41(5)20-23)40-31-10-9-25(19-38-31)42-13-11-36(4,47)12-14-42/h6-10,15-20,44,47H,11-14,21H2,1-5H3,(H,38,40).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one has a molecular weight of 638.74 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 46908323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).