[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate

C37H40FN7O5 — CID 66742797

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4CCC(C)(O)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C37H40FN7O5/c1-22(46)50-21-27-26(8-7-9-31(27)45-35(48)33-23(19-40-45)16-24(17-28(33)38)36(2,3)4)29-18-30(34(47)43(6)42-29)41-32-11-10-25(20-39-32)44-14-12-37(5,49)13-15-44/h7-11,16-20,49H,12-15,21H2,1-6H3,(H,39,41)
InChIKeyMBJKIXJLICDAJR-UHFFFAOYSA-N
MW681.77 g/mol
LogP5.14
Rot. Bonds7

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate (PubChem CID 66742797) has the molecular formula C37H40FN7O5 and a molecular weight of 681.77 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate
PubChem CID66742797
Molecular FormulaC37H40FN7O5
Molecular Weight681.77 g/mol
Exact Mass681.31
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4CCC(C)(O)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C37H40FN7O5/c1-22(46)50-21-27-26(8-7-9-31(27)45-35(48)33-23(19-40-45)16-24(17-28(33)38)36(2,3)4)29-18-30(34(47)43(6)42-29)41-32-11-10-25(20-39-32)44-14-12-37(5,49)13-15-44/h7-11,16-20,49H,12-15,21H2,1-6H3,(H,39,41)
InChIKeyMBJKIXJLICDAJR-UHFFFAOYSA-N
XLogP5.14
TPSA144.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.77
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

RN486
CID 46908026
6-~{Tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one
CID 56656450
(S)-8-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-hydroxy-4-methyl-2-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-4,5,6,7-tetrahydrobenzo[3,4]cyclohepta[1,2-b]pyridin-3-one
CID 78318226
2-{8-Fluoro-2-[2-(Hydroxymethyl)-3-(1-Methyl-5-{[5-(4-Methylpiperazin-1-Yl)pyridin-2-Yl]amino}-6-Oxo-1,6-Dihydropyridin-3-Yl)phenyl]-1-Oxo-1,2,3,4-Tetrahydroisoquinolin-6-Yl}-2-Methylpropanenitrile
CID 46908706
6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One
CID 46909487
6-tert-butyl-8-fluoro-2-(2-(hydroxymethyl)-3-(1-methyl-5-(5-(morpholine-4-carbonyl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)phthalazin-1(2H)-one
CID 46866598
8-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-hydroxy-4-methyl-2-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-4,5,6,7-tetrahydrobenzo[3,4]cyclohepta[1,2-b]pyridin-3-one
CID 78318278
6-(Dimethylamino)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 44548488
6-Tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]phthalazin-1-one
CID 44554064
6-tert-Butyl-8-fluoro-2-(2-(hydroxymethyl)-3-(1-methyl-5-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)phthalazin-1(2H)-one
CID 46908220
6-Tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 46908221
2-[2-[2-(Hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
CID 59216480

Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate (CID 66742797) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(N4CCC(C)(O)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate?
The InChIKey is MBJKIXJLICDAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN7O5/c1-22(46)50-21-27-26(8-7-9-31(27)45-35(48)33-23(19-40-45)16-24(17-28(33)38)36(2,3)4)29-18-30(34(47)43(6)42-29)41-32-11-10-25(20-39-32)44-14-12-37(5,49)13-15-44/h7-11,16-20,49H,12-15,21H2,1-6H3,(H,39,41).
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate has a molecular weight of 681.77 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate is sourced from PubChem (CID 66742797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).