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

C36H41N7O3 — CID 44554064

IUPAC6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one
SMILESCCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)ccc6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C36H41N7O3/c1-6-41-14-16-42(17-15-41)27-11-13-33(37-21-27)39-31-19-25(22-40(5)35(31)46)28-8-7-9-32(30(28)23-44)43-34(45)29-12-10-26(36(2,3)4)18-24(29)20-38-43/h7-13,18-22,44H,6,14-17,23H2,1-5H3,(H,37,39)
InChIKeyYBHPGRVZUMGBFW-UHFFFAOYSA-N
MW619.77 g/mol
LogP4.82
Rot. Bonds7

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

6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one (PubChem CID 44554064) has the molecular formula C36H41N7O3 and a molecular weight of 619.77 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one
PubChem CID44554064
Molecular FormulaC36H41N7O3
Molecular Weight619.77 g/mol
Exact Mass619.33
IUPAC Name6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one
SMILESCCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)ccc6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C36H41N7O3/c1-6-41-14-16-42(17-15-41)27-11-13-33(37-21-27)39-31-19-25(22-40(5)35(31)46)28-8-7-9-32(30(28)23-44)43-34(45)29-12-10-26(36(2,3)4)18-24(29)20-38-43/h7-13,18-22,44H,6,14-17,23H2,1-5H3,(H,37,39)
InChIKeyYBHPGRVZUMGBFW-UHFFFAOYSA-N
XLogP4.82
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.77
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one (CID 44554064) is 6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one is CCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)ccc6c5=O)c4CO)cn(C)c3=O)nc2)CC1.
What is the InChIKey of 6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one?
The InChIKey is YBHPGRVZUMGBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O3/c1-6-41-14-16-42(17-15-41)27-11-13-33(37-21-27)39-31-19-25(22-40(5)35(31)46)28-8-7-9-32(30(28)23-44)43-34(45)29-12-10-26(36(2,3)4)18-24(29)20-38-43/h7-13,18-22,44H,6,14-17,23H2,1-5H3,(H,37,39).
What are the key properties of 6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one?
6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one has a molecular weight of 619.77 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one is sourced from PubChem (CID 44554064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).