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

C35H37FN6O3 — CID 46908322

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperidin-4-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]phthalazin-1-one
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C3CCNCC3)cn2)c1=O
InChIInChI=1S/C35H37FN6O3/c1-35(2,3)25-14-23-18-39-42(34(45)32(23)28(36)16-25)30-7-5-6-26(27(30)20-43)24-15-29(33(44)41(4)19-24)40-31-9-8-22(17-38-31)21-10-12-37-13-11-21/h5-9,14-19,21,37,43H,10-13,20H2,1-4H3,(H,38,40)
InChIKeyVMLZADBMBAVSCY-UHFFFAOYSA-N
MW608.72 g/mol
LogP5.29
Rot. Bonds6

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

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperidin-4-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]phthalazin-1-one (PubChem CID 46908322) has the molecular formula C35H37FN6O3 and a molecular weight of 608.72 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperidin-4-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperidin-4-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]phthalazin-1-one
PubChem CID46908322
Molecular FormulaC35H37FN6O3
Molecular Weight608.72 g/mol
Exact Mass608.29
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperidin-4-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]phthalazin-1-one
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C3CCNCC3)cn2)c1=O
InChIInChI=1S/C35H37FN6O3/c1-35(2,3)25-14-23-18-39-42(34(45)32(23)28(36)16-25)30-7-5-6-26(27(30)20-43)24-15-29(33(44)41(4)19-24)40-31-9-8-22(17-38-31)21-10-12-37-13-11-21/h5-9,14-19,21,37,43H,10-13,20H2,1-4H3,(H,38,40)
InChIKeyVMLZADBMBAVSCY-UHFFFAOYSA-N
XLogP5.29
TPSA114.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperidin-4-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperidin-4-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]phthalazin-1-one (CID 46908322) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperidin-4-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperidin-4-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperidin-4-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]phthalazin-1-one is Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C3CCNCC3)cn2)c1=O.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperidin-4-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]phthalazin-1-one?
The InChIKey is VMLZADBMBAVSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6O3/c1-35(2,3)25-14-23-18-39-42(34(45)32(23)28(36)16-25)30-7-5-6-26(27(30)20-43)24-15-29(33(44)41(4)19-24)40-31-9-8-22(17-38-31)21-10-12-37-13-11-21/h5-9,14-19,21,37,43H,10-13,20H2,1-4H3,(H,38,40).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperidin-4-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperidin-4-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]phthalazin-1-one has a molecular weight of 608.72 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperidin-4-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 46908322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).