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

C30H29FN6O5S — CID 71257931

IUPAC6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one
SMILESCn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O
InChIInChI=1S/C30H29FN6O5S/c1-30(2,3)19-10-17-13-34-37(29(40)26(17)23(31)12-19)27-22(16-38)21(8-9-32-27)18-11-24(28(39)36(4)15-18)35-25-7-6-20(14-33-25)43(5,41)42/h6-15,38H,16H2,1-5H3,(H,33,35)
InChIKeyDZZJULSJYKYSLJ-UHFFFAOYSA-N
MW604.66 g/mol
LogP3.62
Rot. Bonds6

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

6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one (PubChem CID 71257931) has the molecular formula C30H29FN6O5S and a molecular weight of 604.66 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one
PubChem CID71257931
Molecular FormulaC30H29FN6O5S
Molecular Weight604.66 g/mol
Exact Mass604.19
IUPAC Name6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one
SMILESCn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O
InChIInChI=1S/C30H29FN6O5S/c1-30(2,3)19-10-17-13-34-37(29(40)26(17)23(31)12-19)27-22(16-38)21(8-9-32-27)18-11-24(28(39)36(4)15-18)35-25-7-6-20(14-33-25)43(5,41)42/h6-15,38H,16H2,1-5H3,(H,33,35)
InChIKeyDZZJULSJYKYSLJ-UHFFFAOYSA-N
XLogP3.62
TPSA149.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one (CID 71257931) is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one is Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one?
The InChIKey is DZZJULSJYKYSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O5S/c1-30(2,3)19-10-17-13-34-37(29(40)26(17)23(31)12-19)27-22(16-38)21(8-9-32-27)18-11-24(28(39)36(4)15-18)35-25-7-6-20(14-33-25)43(5,41)42/h6-15,38H,16H2,1-5H3,(H,33,35).
What are the key properties of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one has a molecular weight of 604.66 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one is sourced from PubChem (CID 71257931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).