6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one

C35H35FN8O4 — CID 71599324

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(c1)CNN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c4nccn4n3)c1CO)C2=O
InChIInChI=1S/C35H35FN8O4/c1-35(2,3)23-15-22-19-39-44(34(47)31(22)26(36)16-23)29-6-4-5-24(25(29)20-45)27-17-28(32-37-9-10-43(32)41-27)40-30-8-7-21(18-38-30)33(46)42-11-13-48-14-12-42/h4-10,15-18,39,45H,11-14,19-20H2,1-3H3,(H,38,40)
InChIKeyDURMXLCVCJSDJY-UHFFFAOYSA-N
MW650.72 g/mol
LogP4.60
Rot. Bonds6

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one (PubChem CID 71599324) has the molecular formula C35H35FN8O4 and a molecular weight of 650.72 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one
PubChem CID71599324
Molecular FormulaC35H35FN8O4
Molecular Weight650.72 g/mol
Exact Mass650.28
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(c1)CNN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c4nccn4n3)c1CO)C2=O
InChIInChI=1S/C35H35FN8O4/c1-35(2,3)23-15-22-19-39-44(34(47)31(22)26(36)16-23)29-6-4-5-24(25(29)20-45)27-17-28(32-37-9-10-43(32)41-27)40-30-8-7-21(18-38-30)33(46)42-11-13-48-14-12-42/h4-10,15-18,39,45H,11-14,19-20H2,1-3H3,(H,38,40)
InChIKeyDURMXLCVCJSDJY-UHFFFAOYSA-N
XLogP4.60
TPSA137.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.72
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one with MolForge

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Related Compounds

4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90463402
1-[3-(6-tert-Butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-2-hydroxymethyl-phenyl]-6-(4-methyl-piperazin-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid amide
CID 71008297
1-[3-(6-tert-Butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-2-hydroxymethyl-phenyl]-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid amide
CID 71008397
5-[3-[4-Carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-morpholin-4-ylphenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 167013644
4-[[4-fluoro-3-[4-[4-[[1-[6-(1-hydroxy-1-methyl-ethyl)-2-pyridyl]-2-(2-methoxyethyl)-3-oxo-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 168206877
1-[3-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-piperazin-1-ylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 71015666
2-(5-Fluoro-2-(hydroxymethyl)-3-(8-(5-(4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71556981
10-[5-Fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 71556983
2-(5-Fluoro-2-(hydroxymethyl)-3-(8-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71559322
2-(5-Fluoro-2-(hydroxymethyl)-3-(8-(5-(4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenyl)-3,4,6,7,8,9-hexahydro-pyrazino[1,2-a]indol-1(2H)-one
CID 71559323
6-Tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one
CID 71571975
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(8-(5-(morpholine-4-carbonyl)pyridin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzyl acetate
CID 86686828

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one (CID 71599324) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one is CC(C)(C)c1cc(F)c2c(c1)CNN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c4nccn4n3)c1CO)C2=O.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one?
The InChIKey is DURMXLCVCJSDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN8O4/c1-35(2,3)23-15-22-19-39-44(34(47)31(22)26(36)16-23)29-6-4-5-24(25(29)20-45)27-17-28(32-37-9-10-43(32)41-27)40-30-8-7-21(18-38-30)33(46)42-11-13-48-14-12-42/h4-10,15-18,39,45H,11-14,19-20H2,1-3H3,(H,38,40).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one has a molecular weight of 650.72 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydrophthalazin-1-one is sourced from PubChem (CID 71599324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).