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

C35H38FN7O2 — CID 46908324

IUPAC6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
SMILESCc1c(-c2cc(Nc3ccc(N4CCN(C)CC4)cn3)c(=O)n(C)c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C35H38FN7O2/c1-22-27(8-7-9-30(22)43-34(45)32-23(19-38-43)16-25(18-28(32)36)35(2,3)4)24-17-29(33(44)41(6)21-24)39-31-11-10-26(20-37-31)42-14-12-40(5)13-15-42/h7-11,16-21H,12-15H2,1-6H3,(H,37,39)
InChIKeyRJEFXXPITPYFJJ-UHFFFAOYSA-N
MW607.73 g/mol
LogP5.39
Rot. Bonds5

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

6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one (PubChem CID 46908324) has the molecular formula C35H38FN7O2 and a molecular weight of 607.73 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
PubChem CID46908324
Molecular FormulaC35H38FN7O2
Molecular Weight607.73 g/mol
Exact Mass607.31
IUPAC Name6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
SMILESCc1c(-c2cc(Nc3ccc(N4CCN(C)CC4)cn3)c(=O)n(C)c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C35H38FN7O2/c1-22-27(8-7-9-30(22)43-34(45)32-23(19-38-43)16-25(18-28(32)36)35(2,3)4)24-17-29(33(44)41(6)21-24)39-31-11-10-26(20-37-31)42-14-12-40(5)13-15-42/h7-11,16-21H,12-15H2,1-6H3,(H,37,39)
InChIKeyRJEFXXPITPYFJJ-UHFFFAOYSA-N
XLogP5.39
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one (CID 46908324) is 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one is Cc1c(-c2cc(Nc3ccc(N4CCN(C)CC4)cn3)c(=O)n(C)c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The InChIKey is RJEFXXPITPYFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN7O2/c1-22-27(8-7-9-30(22)43-34(45)32-23(19-38-43)16-25(18-28(32)36)35(2,3)4)24-17-29(33(44)41(6)21-24)39-31-11-10-26(20-37-31)42-14-12-40(5)13-15-42/h7-11,16-21H,12-15H2,1-6H3,(H,37,39).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one has a molecular weight of 607.73 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 46908324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).