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

C33H36N6O5 — CID 67995847

IUPAC4-tert-butyl-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCn1nc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C33H36N6O5/c1-33(2,3)23-11-8-21(9-12-23)30(41)36-26-7-5-6-24(25(26)20-40)27-18-28(32(43)38(4)37-27)35-29-13-10-22(19-34-29)31(42)39-14-16-44-17-15-39/h5-13,18-19,40H,14-17,20H2,1-4H3,(H,34,35)(H,36,41)
InChIKeySXPUZMXHGHCZEG-UHFFFAOYSA-N
MW596.69 g/mol
LogP4.10
Rot. Bonds7

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

4-tert-butyl-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide (PubChem CID 67995847) has the molecular formula C33H36N6O5 and a molecular weight of 596.69 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide
PubChem CID67995847
Molecular FormulaC33H36N6O5
Molecular Weight596.69 g/mol
Exact Mass596.27
IUPAC Name4-tert-butyl-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCn1nc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C33H36N6O5/c1-33(2,3)23-11-8-21(9-12-23)30(41)36-26-7-5-6-24(25(26)20-40)27-18-28(32(43)38(4)37-27)35-29-13-10-22(19-34-29)31(42)39-14-16-44-17-15-39/h5-13,18-19,40H,14-17,20H2,1-4H3,(H,34,35)(H,36,41)
InChIKeySXPUZMXHGHCZEG-UHFFFAOYSA-N
XLogP4.10
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.69
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide (CID 67995847) is 4-tert-butyl-N-[2-(hydroxymethyl)-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-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide is Cn1nc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.
What is the InChIKey of 4-tert-butyl-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The InChIKey is SXPUZMXHGHCZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O5/c1-33(2,3)23-11-8-21(9-12-23)30(41)36-26-7-5-6-24(25(26)20-40)27-18-28(32(43)38(4)37-27)35-29-13-10-22(19-34-29)31(42)39-14-16-44-17-15-39/h5-13,18-19,40H,14-17,20H2,1-4H3,(H,34,35)(H,36,41).
What are the key properties of 4-tert-butyl-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
4-tert-butyl-N-[2-(hydroxymethyl)-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 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 67995847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).