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

C34H38N6O5 — CID 25265441

IUPAC4-tert-butyl-2-methoxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCOc1cc(C(C)(C)C)ccc1C(=O)Nc1cccc(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)n2)c1C
InChIInChI=1S/C34H38N6O5/c1-21-24(8-7-9-26(21)37-31(41)25-12-11-23(34(2,3)4)18-29(25)44-6)27-19-28(33(43)39(5)38-27)36-30-13-10-22(20-35-30)32(42)40-14-16-45-17-15-40/h7-13,18-20H,14-17H2,1-6H3,(H,35,36)(H,37,41)
InChIKeyVBCNMZIRXHBLAV-UHFFFAOYSA-N
MW610.72 g/mol
LogP4.93
Rot. Bonds7

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

4-tert-butyl-2-methoxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide (PubChem CID 25265441) has the molecular formula C34H38N6O5 and a molecular weight of 610.72 g/mol. Its IUPAC name is 4-tert-butyl-2-methoxy-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-methoxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide
PubChem CID25265441
Molecular FormulaC34H38N6O5
Molecular Weight610.72 g/mol
Exact Mass610.29
IUPAC Name4-tert-butyl-2-methoxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide
SMILESCOc1cc(C(C)(C)C)ccc1C(=O)Nc1cccc(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)n2)c1C
InChIInChI=1S/C34H38N6O5/c1-21-24(8-7-9-26(21)37-31(41)25-12-11-23(34(2,3)4)18-29(25)44-6)27-19-28(33(43)39(5)38-27)36-30-13-10-22(20-35-30)32(42)40-14-16-45-17-15-40/h7-13,18-20H,14-17H2,1-6H3,(H,35,36)(H,37,41)
InChIKeyVBCNMZIRXHBLAV-UHFFFAOYSA-N
XLogP4.93
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.72
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methoxy-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-methoxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide (CID 25265441) is 4-tert-butyl-2-methoxy-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-methoxy-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-methoxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide is COc1cc(C(C)(C)C)ccc1C(=O)Nc1cccc(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)n2)c1C.
What is the InChIKey of 4-tert-butyl-2-methoxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
The InChIKey is VBCNMZIRXHBLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O5/c1-21-24(8-7-9-26(21)37-31(41)25-12-11-23(34(2,3)4)18-29(25)44-6)27-19-28(33(43)39(5)38-27)36-30-13-10-22(20-35-30)32(42)40-14-16-45-17-15-40/h7-13,18-20H,14-17H2,1-6H3,(H,35,36)(H,37,41).
What are the key properties of 4-tert-butyl-2-methoxy-N-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]benzamide?
4-tert-butyl-2-methoxy-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 610.72 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methoxy-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 25265441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).