[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate

C77H78F2N14O6 — CID 158001745

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN(C)CC4)cn3)c3nccn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCNCC4)cn3)c3nccn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C39H40FN7O3.C38H38FN7O3/c1-24(48)50-23-31-30(7-6-8-34(31)47-38(49)36-27(21-43-47)17-29(19-32(36)40)39(2,3)4)28-18-33(37-41-13-16-46(37)22-28)44-35-10-9-26(20-42-35)25-11-14-45(5)15-12-25;1-23(47)49-22-30-29(6-5-7-33(30)46-37(48)35-26(20-43-46)16-28(18-31(35)39)38(2,3)4)27-17-32(36-41-14-15-45(36)21-27)44-34-9-8-25(19-42-34)24-10-12-40-13-11-24/h6-10,13,16-22,25H,11-12,14-15,23H2,1-5H3,(H,42,44);5-9,14-21,24,40H,10-13,22H2,1-4H3,(H,42,44)
InChIKeyFDUUQULRACZGRG-UHFFFAOYSA-N
MW1333.56 g/mol
LogP13.95
Rot. Bonds14

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate (PubChem CID 158001745) has the molecular formula C77H78F2N14O6 and a molecular weight of 1333.56 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate
PubChem CID158001745
Molecular FormulaC77H78F2N14O6
Molecular Weight1333.56 g/mol
Exact Mass1332.62
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN(C)CC4)cn3)c3nccn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCNCC4)cn3)c3nccn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C39H40FN7O3.C38H38FN7O3/c1-24(48)50-23-31-30(7-6-8-34(31)47-38(49)36-27(21-43-47)17-29(19-32(36)40)39(2,3)4)28-18-33(37-41-13-16-46(37)22-28)44-35-10-9-26(20-42-35)25-11-14-45(5)15-12-25;1-23(47)49-22-30-29(6-5-7-33(30)46-37(48)35-26(20-43-46)16-28(18-31(35)39)38(2,3)4)27-17-32(36-41-14-15-45(36)21-27)44-34-9-8-25(19-42-34)24-10-12-40-13-11-24/h6-10,13,16-22,25H,11-12,14-15,23H2,1-5H3,(H,42,44);5-9,14-21,24,40H,10-13,22H2,1-4H3,(H,42,44)
InChIKeyFDUUQULRACZGRG-UHFFFAOYSA-N
XLogP13.95
TPSA222.09 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001333.56
LogP ≤ 513.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate with MolForge

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Related Compounds

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrazin-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate
CID 66742939
4-Fluoro-2-(8-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)imidazo-[1,2-a]pyrazin-6-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl Acetate
CID 86684129
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
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
acetic acid 2-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-{8-[4-(1-methyl-piperidin-4-yl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-benzyl ester
CID 86686842
6-tert-Butyl-8-fluoro-2-(2-hydroxymethyl-3-{8-[4-(1-methyl-piperidin-4-yl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-2H-phthalazin-1-one
CID 86686843
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]pyridin-6-yl}-benzyl ester
CID 86686845
6-tert-Butyl-8-fluoro-2-(2-hydroxymethyl-3-{8-[4-(morpholine-4-carbonyl)-phenylamino]-imidazo[1,2-a]pyridin-6-yl}-phenyl)-2H-phthalazin-1-one
CID 86686846
acetic acid 2-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-[8-(1',2',3',4',5',6'-hexahydro-[3,4']bipyridinyl-6-ylamino)-imidazo[1,2-a]pyridin-6-yl]-benzyl ester
CID 86686848
6-{6-[2-acetoxymethyl-3-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)phenyl]-imidazo[1,2-a]pyridin-8-ylamino}-3',4',5',6'-tetrahydro-2'H-[3,4']bipyridinyl-1'-carboxylic acid tert-butyl ester
CID 86686849

Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate (CID 158001745) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN(C)CC4)cn3)c3nccn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCNCC4)cn3)c3nccn3c2)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-[8-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate?
The InChIKey is FDUUQULRACZGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40FN7O3.C38H38FN7O3/c1-24(48)50-23-31-30(7-6-8-34(31)47-38(49)36-27(21-43-47)17-29(19-32(36)40)39(2,3)4)28-18-33(37-41-13-16-46(37)22-28)44-35-10-9-26(20-42-35)25-11-14-45(5)15-12-25;1-23(47)49-22-30-29(6-5-7-33(30)46-37(48)35-26(20-43-46)16-28(18-31(35)39)38(2,3)4)27-17-32(36-41-14-15-45(36)21-27)44-34-9-8-25(19-42-34)24-10-12-40-13-11-24/h6-10,13,16-22,25H,11-12,14-15,23H2,1-5H3,(H,42,44);5-9,14-21,24,40H,10-13,22H2,1-4H3,(H,42,44).
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate has a molecular weight of 1333.56 g/mol, XLogP of 13.95, 14 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate is sourced from PubChem (CID 158001745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).