6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate

C79H90F2N14O9 — CID 158503766

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(N(C(=O)OC(C)(C)C)c3ccc(CN4CCN(C)CC4)cn3)c(=O)n(C)c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CN1CCN(Cc2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C43H50FN7O6.C36H40FN7O3/c1-27(52)56-26-33-32(11-10-12-35(33)51-40(54)38-29(23-46-51)19-31(21-34(38)44)42(2,3)4)30-20-36(39(53)48(9)25-30)50(41(55)57-43(5,6)7)37-14-13-28(22-45-37)24-49-17-15-47(8)16-18-49;1-36(2,3)26-15-24-19-39-44(35(47)33(24)29(37)17-26)31-8-6-7-27(28(31)22-45)25-16-30(34(46)42(5)21-25)40-32-10-9-23(18-38-32)20-43-13-11-41(4)12-14-43/h10-14,19-23,25H,15-18,24,26H2,1-9H3;6-10,15-19,21,45H,11-14,20,22H2,1-5H3,(H,38,40)
InChIKeyHKFKWSKTYQRGCK-UHFFFAOYSA-N
MW1417.67 g/mol
LogP11.03
Rot. Bonds15

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate (PubChem CID 158503766) has the molecular formula C79H90F2N14O9 and a molecular weight of 1417.67 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate
PubChem CID158503766
Molecular FormulaC79H90F2N14O9
Molecular Weight1417.67 g/mol
Exact Mass1416.70
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(N(C(=O)OC(C)(C)C)c3ccc(CN4CCN(C)CC4)cn3)c(=O)n(C)c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CN1CCN(Cc2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C43H50FN7O6.C36H40FN7O3/c1-27(52)56-26-33-32(11-10-12-35(33)51-40(54)38-29(23-46-51)19-31(21-34(38)44)42(2,3)4)30-20-36(39(53)48(9)25-30)50(41(55)57-43(5,6)7)37-14-13-28(22-45-37)24-49-17-15-47(8)16-18-49;1-36(2,3)26-15-24-19-39-44(35(47)33(24)29(37)17-26)31-8-6-7-27(28(31)22-45)25-16-30(34(46)42(5)21-25)40-32-10-9-23(18-38-32)20-43-13-11-41(4)12-14-43/h10-14,19-23,25H,15-18,24,26H2,1-9H3;6-10,15-19,21,45H,11-14,20,22H2,1-5H3,(H,38,40)
InChIKeyHKFKWSKTYQRGCK-UHFFFAOYSA-N
XLogP11.03
TPSA240.62 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001417.67
LogP ≤ 511.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate with MolForge

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Related Compounds

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
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-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
(R)-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 78318227
6-~{tert}-Butyl-8-Fluoranyl-2-[3-(Hydroxymethyl)-4-[1-Methyl-5-[[5-(1-Methylpiperidin-4-Yl)pyridin-2-Yl]amino]-6-Oxidanylidene-Pyridazin-3-Yl]pyridin-2-Yl]phthalazin-1-One
CID 71257642
6-tert-Butyl-2-(3-{5-[5-(4-ethyl-piperazin-1-yl)-pyridin-2-ylamino]-1-methyl-6-oxo-1,6-dihydro-pyridazin-3-yl}-2-hydroxymethyl-phenyl)-8-fluoro-2H-phthalazin-1-one
CID 56656454
2-[2-[2-(Hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)pyridin-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
CID 78324336
6-Tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)pyridin-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]-3,4-dihydro-2,7-naphthyridin-1-one
CID 78324636

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate (CID 158503766) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(N(C(=O)OC(C)(C)C)c3ccc(CN4CCN(C)CC4)cn3)c(=O)n(C)c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CN1CCN(Cc2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate?
The InChIKey is HKFKWSKTYQRGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50FN7O6.C36H40FN7O3/c1-27(52)56-26-33-32(11-10-12-35(33)51-40(54)38-29(23-46-51)19-31(21-34(38)44)42(2,3)4)30-20-36(39(53)48(9)25-30)50(41(55)57-43(5,6)7)37-14-13-28(22-45-37)24-49-17-15-47(8)16-18-49;1-36(2,3)26-15-24-19-39-44(35(47)33(24)29(37)17-26)31-8-6-7-27(28(31)22-45)25-16-30(34(46)42(5)21-25)40-32-10-9-23(18-38-32)20-43-13-11-41(4)12-14-43/h10-14,19-23,25H,15-18,24,26H2,1-9H3;6-10,15-19,21,45H,11-14,20,22H2,1-5H3,(H,38,40).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate has a molecular weight of 1417.67 g/mol, XLogP of 11.03, 15 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate is sourced from PubChem (CID 158503766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).