6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one

C34H34FN7O4 — CID 78324637

IUPAC6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
SMILESCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C34H34FN7O4/c1-20-24(7-6-8-28(20)42-33(45)30-22(19-37-42)15-23(16-25(30)35)34(2,3)4)26-17-27(32(44)40(5)39-26)38-29-10-9-21(18-36-29)31(43)41-11-13-46-14-12-41/h6-10,15-19H,11-14H2,1-5H3,(H,36,38)
InChIKeyXXOIRJODGNBWBK-UHFFFAOYSA-N
MW623.69 g/mol
LogP4.50
Rot. Bonds5

About 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (PubChem CID 78324637) has the molecular formula C34H34FN7O4 and a molecular weight of 623.69 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
PubChem CID78324637
Molecular FormulaC34H34FN7O4
Molecular Weight623.69 g/mol
Exact Mass623.27
IUPAC Name6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
SMILESCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C34H34FN7O4/c1-20-24(7-6-8-28(20)42-33(45)30-22(19-37-42)15-23(16-25(30)35)34(2,3)4)26-17-27(32(44)40(5)39-26)38-29-10-9-21(18-36-29)31(43)41-11-13-46-14-12-41/h6-10,15-19H,11-14H2,1-5H3,(H,36,38)
InChIKeyXXOIRJODGNBWBK-UHFFFAOYSA-N
XLogP4.50
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.69
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (CID 78324637) is 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one is Cc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The InChIKey is XXOIRJODGNBWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O4/c1-20-24(7-6-8-28(20)42-33(45)30-22(19-37-42)15-23(16-25(30)35)34(2,3)4)26-17-27(32(44)40(5)39-26)38-29-10-9-21(18-36-29)31(43)41-11-13-46-14-12-41/h6-10,15-19H,11-14H2,1-5H3,(H,36,38).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one has a molecular weight of 623.69 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 78324637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).