2-[3-[5-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butylphthalazin-1-one

C36H39N7O4 — CID 44553889

IUPAC2-[3-[5-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butylphthalazin-1-one
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)ccc6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C36H39N7O4/c1-23(45)41-13-15-42(16-14-41)27-10-12-33(37-20-27)39-31-18-25(21-40(5)35(31)47)28-7-6-8-32(30(28)22-44)43-34(46)29-11-9-26(36(2,3)4)17-24(29)19-38-43/h6-12,17-21,44H,13-16,22H2,1-5H3,(H,37,39)
InChIKeyCQDGSIHMJQFSMI-UHFFFAOYSA-N
MW633.75 g/mol
LogP4.35
Rot. Bonds6

About 2-[3-[5-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butylphthalazin-1-one

2-[3-[5-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butylphthalazin-1-one (PubChem CID 44553889) has the molecular formula C36H39N7O4 and a molecular weight of 633.75 g/mol. Its IUPAC name is 2-[3-[5-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butylphthalazin-1-one.

Molecular Properties

Compound Name2-[3-[5-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butylphthalazin-1-one
PubChem CID44553889
Molecular FormulaC36H39N7O4
Molecular Weight633.75 g/mol
Exact Mass633.31
IUPAC Name2-[3-[5-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butylphthalazin-1-one
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)ccc6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C36H39N7O4/c1-23(45)41-13-15-42(16-14-41)27-10-12-33(37-20-27)39-31-18-25(21-40(5)35(31)47)28-7-6-8-32(30(28)22-44)43-34(46)29-11-9-26(36(2,3)4)17-24(29)19-38-43/h6-12,17-21,44H,13-16,22H2,1-5H3,(H,37,39)
InChIKeyCQDGSIHMJQFSMI-UHFFFAOYSA-N
XLogP4.35
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.75
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[5-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butylphthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butylphthalazin-1-one?
The IUPAC name of 2-[3-[5-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butylphthalazin-1-one (CID 44553889) is 2-[3-[5-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butylphthalazin-1-one.
What is the SMILES notation for 2-[3-[5-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butylphthalazin-1-one?
The canonical SMILES for 2-[3-[5-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butylphthalazin-1-one is CC(=O)N1CCN(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)ccc6c5=O)c4CO)cn(C)c3=O)nc2)CC1.
What is the InChIKey of 2-[3-[5-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butylphthalazin-1-one?
The InChIKey is CQDGSIHMJQFSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O4/c1-23(45)41-13-15-42(16-14-41)27-10-12-33(37-20-27)39-31-18-25(21-40(5)35(31)47)28-7-6-8-32(30(28)22-44)43-34(46)29-11-9-26(36(2,3)4)17-24(29)19-38-43/h6-12,17-21,44H,13-16,22H2,1-5H3,(H,37,39).
What are the key properties of 2-[3-[5-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butylphthalazin-1-one?
2-[3-[5-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butylphthalazin-1-one has a molecular weight of 633.75 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-tert-butylphthalazin-1-one is sourced from PubChem (CID 44553889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).