6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate

C72H68F2N16O9 — CID 160516344

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c3ncnn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(=O)N6CCOCC6)cn5)c5ncnn5c4)c3CO)ncc2c1
InChIInChI=1S/C37H35FN8O5.C35H33FN8O4/c1-22(47)51-20-28-27(6-5-7-31(28)46-36(49)33-24(18-41-46)14-26(16-29(33)38)37(2,3)4)25-15-30(34-40-21-42-45(34)19-25)43-32-9-8-23(17-39-32)35(48)44-10-12-50-13-11-44;1-35(2,3)24-13-22-17-39-44(34(47)31(22)27(36)15-24)29-6-4-5-25(26(29)19-45)23-14-28(32-38-20-40-43(32)18-23)41-30-8-7-21(16-37-30)33(46)42-9-11-48-12-10-42/h5-9,14-19,21H,10-13,20H2,1-4H3,(H,39,43);4-8,13-18,20,45H,9-12,19H2,1-3H3,(H,37,41)
InChIKeyQTSAIZANRSBGFS-UHFFFAOYSA-N
MW1339.43 g/mol
LogP9.84
Rot. Bonds13

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate (PubChem CID 160516344) has the molecular formula C72H68F2N16O9 and a molecular weight of 1339.43 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate
PubChem CID160516344
Molecular FormulaC72H68F2N16O9
Molecular Weight1339.43 g/mol
Exact Mass1338.53
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c3ncnn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(=O)N6CCOCC6)cn5)c5ncnn5c4)c3CO)ncc2c1
InChIInChI=1S/C37H35FN8O5.C35H33FN8O4/c1-22(47)51-20-28-27(6-5-7-31(28)46-36(49)33-24(18-41-46)14-26(16-29(33)38)37(2,3)4)25-15-30(34-40-21-42-45(34)19-25)43-32-9-8-23(17-39-32)35(48)44-10-12-50-13-11-44;1-35(2,3)24-13-22-17-39-44(34(47)31(22)27(36)15-24)29-6-4-5-25(26(29)19-45)23-14-28(32-38-20-40-43(32)18-23)41-30-8-7-21(16-37-30)33(46)42-9-11-48-12-10-42/h5-9,14-19,21H,10-13,20H2,1-4H3,(H,39,43);4-8,13-18,20,45H,9-12,19H2,1-3H3,(H,37,41)
InChIKeyQTSAIZANRSBGFS-UHFFFAOYSA-N
XLogP9.84
TPSA285.61 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.43
LogP ≤ 59.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate with MolForge

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Related Compounds

5-Fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752048
5-Fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752389
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
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
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
4-Fluoro-2-(8-(5-(4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl acetate
CID 86684136
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
6-tert-butyl-8-fluoro-2-(2-hydroxymethyl-3-{8-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl}-phenyl)-2H-phthalazin-1-one
CID 86686830
acetic acid 2-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-{6-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-pyridazin-4-yl}-benzyl ester
CID 86686833
6-tert-Butyl-8-fluoro-2-(2-hydroxymethyl-3-{6-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-pyridazin-4-yl}-phenyl)-2H-phthalazin-1-one
CID 86686835
acetic acid 2-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-{8-[4-(morpholine-4-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-benzyl ester
CID 86686839
6-tert-Butyl-8-fluoro-2-(2-hydroxymethyl-3-{8-[4-(morpholine-4-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-2H-phthalazin-1-one
CID 86686840

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]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate (CID 160516344) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c3ncnn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(=O)N6CCOCC6)cn5)c5ncnn5c4)c3CO)ncc2c1.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate?
The InChIKey is QTSAIZANRSBGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN8O5.C35H33FN8O4/c1-22(47)51-20-28-27(6-5-7-31(28)46-36(49)33-24(18-41-46)14-26(16-29(33)38)37(2,3)4)25-15-30(34-40-21-42-45(34)19-25)43-32-9-8-23(17-39-32)35(48)44-10-12-50-13-11-44;1-35(2,3)24-13-22-17-39-44(34(47)31(22)27(36)15-24)29-6-4-5-25(26(29)19-45)23-14-28(32-38-20-40-43(32)18-23)41-30-8-7-21(16-37-30)33(46)42-9-11-48-12-10-42/h5-9,14-19,21H,10-13,20H2,1-4H3,(H,39,43);4-8,13-18,20,45H,9-12,19H2,1-3H3,(H,37,41).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate has a molecular weight of 1339.43 g/mol, XLogP of 9.84, 13 rotatable bonds, 3 hydrogen bond donors, and 23 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]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]methyl acetate is sourced from PubChem (CID 160516344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).