4-tert-butyl-2-hydroxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide

C33H36N6O5 — CID 25263910

IUPAC4-tert-butyl-2-hydroxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2O)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c(=O)n(C)n1
InChIInChI=1S/C33H36N6O5/c1-20-23(7-6-8-25(20)36-30(41)24-11-10-22(17-28(24)40)33(2,3)4)26-18-27(32(43)38(5)37-26)35-29-12-9-21(19-34-29)31(42)39-13-15-44-16-14-39/h6-12,17-19,40H,13-16H2,1-5H3,(H,34,35)(H,36,41)
InChIKeyPJLZFUACOJYOEB-UHFFFAOYSA-N
MW596.69 g/mol
LogP4.62
Rot. Bonds6

About 4-tert-butyl-2-hydroxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide

4-tert-butyl-2-hydroxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide (PubChem CID 25263910) has the molecular formula C33H36N6O5 and a molecular weight of 596.69 g/mol. Its IUPAC name is 4-tert-butyl-2-hydroxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-2-hydroxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide
PubChem CID25263910
Molecular FormulaC33H36N6O5
Molecular Weight596.69 g/mol
Exact Mass596.27
IUPAC Name4-tert-butyl-2-hydroxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2O)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c(=O)n(C)n1
InChIInChI=1S/C33H36N6O5/c1-20-23(7-6-8-25(20)36-30(41)24-11-10-22(17-28(24)40)33(2,3)4)26-18-27(32(43)38(5)37-26)35-29-12-9-21(19-34-29)31(42)39-13-15-44-16-14-39/h6-12,17-19,40H,13-16H2,1-5H3,(H,34,35)(H,36,41)
InChIKeyPJLZFUACOJYOEB-UHFFFAOYSA-N
XLogP4.62
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.69
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-hydroxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-2-hydroxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide (CID 25263910) is 4-tert-butyl-2-hydroxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-2-hydroxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-2-hydroxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2O)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c(=O)n(C)n1.
What is the InChIKey of 4-tert-butyl-2-hydroxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The InChIKey is PJLZFUACOJYOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O5/c1-20-23(7-6-8-25(20)36-30(41)24-11-10-22(17-28(24)40)33(2,3)4)26-18-27(32(43)38(5)37-26)35-29-12-9-21(19-34-29)31(42)39-13-15-44-16-14-39/h6-12,17-19,40H,13-16H2,1-5H3,(H,34,35)(H,36,41).
What are the key properties of 4-tert-butyl-2-hydroxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
4-tert-butyl-2-hydroxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide has a molecular weight of 596.69 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-hydroxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 25263910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).