[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridazin-3-one;methane

C57H69ClFN15O7 — CID 159897791

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridazin-3-one;methane
SMILESC.CC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)C[C@@H]4C)cn3)c(=O)n(C)n2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(Cl)nn(C)c2=O)nc1
InChIInChI=1S/C38H42FN9O5.C18H23ClN6O2.CH4/c1-22-18-46(27-19-52-20-27)11-12-47(22)26-7-8-33(41-17-26)43-32-15-31(44-45(6)36(32)50)28-9-10-40-35(29(28)21-53-23(2)49)48-37(51)34-24(16-42-48)13-25(14-30(34)39)38(3,4)5;1-12-9-24(14-10-27-11-14)5-6-25(12)13-3-4-17(20-8-13)21-15-7-16(19)22-23(2)18(15)26;/h7-10,13-17,22,27H,11-12,18-21H2,1-6H3,(H,41,43);3-4,7-8,12,14H,5-6,9-11H2,1-2H3,(H,20,21);1H4/t22-;12-;/m00./s1
InChIKeyNVOIRSYGPHSCLR-RYXCCBDUSA-N
MW1130.73 g/mol
LogP6.21
Rot. Bonds12

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridazin-3-one;methane

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridazin-3-one;methane (PubChem CID 159897791) has the molecular formula C57H69ClFN15O7 and a molecular weight of 1130.73 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridazin-3-one;methane.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridazin-3-one;methane
PubChem CID159897791
Molecular FormulaC57H69ClFN15O7
Molecular Weight1130.73 g/mol
Exact Mass1129.52
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridazin-3-one;methane
SMILESC.CC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)C[C@@H]4C)cn3)c(=O)n(C)n2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(Cl)nn(C)c2=O)nc1
InChIInChI=1S/C38H42FN9O5.C18H23ClN6O2.CH4/c1-22-18-46(27-19-52-20-27)11-12-47(22)26-7-8-33(41-17-26)43-32-15-31(44-45(6)36(32)50)28-9-10-40-35(29(28)21-53-23(2)49)48-37(51)34-24(16-42-48)13-25(14-30(34)39)38(3,4)5;1-12-9-24(14-10-27-11-14)5-6-25(12)13-3-4-17(20-8-13)21-15-7-16(19)22-23(2)18(15)26;/h7-10,13-17,22,27H,11-12,18-21H2,1-6H3,(H,41,43);3-4,7-8,12,14H,5-6,9-11H2,1-2H3,(H,20,21);1H4/t22-;12-;/m00./s1
InChIKeyNVOIRSYGPHSCLR-RYXCCBDUSA-N
XLogP6.21
TPSA225.12 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.73
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridazin-3-one;methane with MolForge

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Launch Full Analysis

Related Compounds

6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one
CID 129022331
6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one
CID 71257854
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane
CID 157111308
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
CID 86684090
N-[6-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-2-methyl-3-oxopyridazin-4-yl]-2-fluorocyclopropane-1-carboxamide
CID 123395930
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
CID 86684067
6-tert-butyl-2-[3-[5-[[5-[(5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 123717444
6-tert-butyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 56656454
6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one
CID 123158012
2-[4-[5-[[5-[(2S)-2-ethenyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 138650186
5-bromo-1,6-dimethyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one
CID 164749391
6-tert-butyl-2-[3-[5-[[5-[2-(ethylamino)propan-2-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 56656449

Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridazin-3-one;methane?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridazin-3-one;methane (CID 159897791) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridazin-3-one;methane.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridazin-3-one;methane?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridazin-3-one;methane is C.CC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)C[C@@H]4C)cn3)c(=O)n(C)n2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(Cl)nn(C)c2=O)nc1.
What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridazin-3-one;methane?
The InChIKey is NVOIRSYGPHSCLR-RYXCCBDUSA-N. The full InChI is InChI=1S/C38H42FN9O5.C18H23ClN6O2.CH4/c1-22-18-46(27-19-52-20-27)11-12-47(22)26-7-8-33(41-17-26)43-32-15-31(44-45(6)36(32)50)28-9-10-40-35(29(28)21-53-23(2)49)48-37(51)34-24(16-42-48)13-25(14-30(34)39)38(3,4)5;1-12-9-24(14-10-27-11-14)5-6-25(12)13-3-4-17(20-8-13)21-15-7-16(19)22-23(2)18(15)26;/h7-10,13-17,22,27H,11-12,18-21H2,1-6H3,(H,41,43);3-4,7-8,12,14H,5-6,9-11H2,1-2H3,(H,20,21);1H4/t22-;12-;/m00./s1.
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridazin-3-one;methane?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridazin-3-one;methane has a molecular weight of 1130.73 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyridazin-3-one;methane is sourced from PubChem (CID 159897791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).