4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[(6-propoxypyridazin-3-yl)methyl]-3-pyridinyl]phenyl]benzamide;1-methyl-3-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]methyl]-5-[2-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethenylamino]phenyl]pyridin-2-one

C66H76N10O4S — CID 90823756

IUPAC4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[(6-propoxypyridazin-3-yl)methyl]-3-pyridinyl]phenyl]benzamide;1-methyl-3-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]methyl]-5-[2-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethenylamino]phenyl]pyridin-2-one
SMILESC=C(Nc1cccc(-c2cc(Cc3ccc(CN4CCN(C)CC4)nn3)c(=O)n(C)c2)c1C)c1cc2c(s1)CCCC2.CCCOc1ccc(Cc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)nn1
InChIInChI=1S/C34H40N6OS.C32H36N4O3/c1-23-30(9-7-10-31(23)35-24(2)33-20-25-8-5-6-11-32(25)42-33)27-18-26(34(41)39(4)21-27)19-28-12-13-29(37-36-28)22-40-16-14-38(3)15-17-40;1-7-17-39-29-16-15-26(34-35-29)19-23-18-24(20-36(6)31(23)38)27-9-8-10-28(21(27)2)33-30(37)22-11-13-25(14-12-22)32(3,4)5/h7,9-10,12-13,18,20-21,35H,2,5-6,8,11,14-17,19,22H2,1,3-4H3;8-16,18,20H,7,17,19H2,1-6H3,(H,33,37)
InChIKeyPZIREXWHLKIIMK-UHFFFAOYSA-N
MW1105.47 g/mol
LogP11.59
Rot. Bonds16

About 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[(6-propoxypyridazin-3-yl)methyl]-3-pyridinyl]phenyl]benzamide;1-methyl-3-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]methyl]-5-[2-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethenylamino]phenyl]pyridin-2-one

4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[(6-propoxypyridazin-3-yl)methyl]-3-pyridinyl]phenyl]benzamide;1-methyl-3-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]methyl]-5-[2-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethenylamino]phenyl]pyridin-2-one (PubChem CID 90823756) has the molecular formula C66H76N10O4S and a molecular weight of 1105.47 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[(6-propoxypyridazin-3-yl)methyl]-3-pyridinyl]phenyl]benzamide;1-methyl-3-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]methyl]-5-[2-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethenylamino]phenyl]pyridin-2-one.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[(6-propoxypyridazin-3-yl)methyl]-3-pyridinyl]phenyl]benzamide;1-methyl-3-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]methyl]-5-[2-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethenylamino]phenyl]pyridin-2-one
PubChem CID90823756
Molecular FormulaC66H76N10O4S
Molecular Weight1105.47 g/mol
Exact Mass1104.58
IUPAC Name4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[(6-propoxypyridazin-3-yl)methyl]-3-pyridinyl]phenyl]benzamide;1-methyl-3-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]methyl]-5-[2-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethenylamino]phenyl]pyridin-2-one
SMILESC=C(Nc1cccc(-c2cc(Cc3ccc(CN4CCN(C)CC4)nn3)c(=O)n(C)c2)c1C)c1cc2c(s1)CCCC2.CCCOc1ccc(Cc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)nn1
InChIInChI=1S/C34H40N6OS.C32H36N4O3/c1-23-30(9-7-10-31(23)35-24(2)33-20-25-8-5-6-11-32(25)42-33)27-18-26(34(41)39(4)21-27)19-28-12-13-29(37-36-28)22-40-16-14-38(3)15-17-40;1-7-17-39-29-16-15-26(34-35-29)19-23-18-24(20-36(6)31(23)38)27-9-8-10-28(21(27)2)33-30(37)22-11-13-25(14-12-22)32(3,4)5/h7,9-10,12-13,18,20-21,35H,2,5-6,8,11,14-17,19,22H2,1,3-4H3;8-16,18,20H,7,17,19H2,1-6H3,(H,33,37)
InChIKeyPZIREXWHLKIIMK-UHFFFAOYSA-N
XLogP11.59
TPSA152.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.47
LogP ≤ 511.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[(6-propoxypyridazin-3-yl)methyl]-3-pyridinyl]phenyl]benzamide;1-methyl-3-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]methyl]-5-[2-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethenylamino]phenyl]pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 143646161
4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
CID 59557867
N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(4-propylpiperazin-1-yl)anilino]-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 71122000
N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 59740578
4-tert-butyl-N-[2-methyl-3-[5-[(6-morpholin-4-ylpyridazin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-6-oxo-5-(pyridin-2-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 90696308
N-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 24901013
N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24900437
N-[3-[5-[4-(4-acetylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 137354006
5-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-3-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]anilino]-1-methylpyrazin-2-one
CID 59374901
N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 143293160
4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide;4-ethylheptane
CID 143646137
4-(dimethylamino)-N-[2-methyl-3-[1-methyl-5-[[4-morpholin-4-yl-3-(prop-2-enoylamino)phenyl]methyl]-6-oxo-3-pyridinyl]phenyl]benzamide
CID 158655455

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[(6-propoxypyridazin-3-yl)methyl]-3-pyridinyl]phenyl]benzamide;1-methyl-3-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]methyl]-5-[2-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethenylamino]phenyl]pyridin-2-one?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[(6-propoxypyridazin-3-yl)methyl]-3-pyridinyl]phenyl]benzamide;1-methyl-3-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]methyl]-5-[2-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethenylamino]phenyl]pyridin-2-one (CID 90823756) is 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[(6-propoxypyridazin-3-yl)methyl]-3-pyridinyl]phenyl]benzamide;1-methyl-3-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]methyl]-5-[2-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethenylamino]phenyl]pyridin-2-one.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[(6-propoxypyridazin-3-yl)methyl]-3-pyridinyl]phenyl]benzamide;1-methyl-3-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]methyl]-5-[2-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethenylamino]phenyl]pyridin-2-one?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[(6-propoxypyridazin-3-yl)methyl]-3-pyridinyl]phenyl]benzamide;1-methyl-3-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]methyl]-5-[2-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethenylamino]phenyl]pyridin-2-one is C=C(Nc1cccc(-c2cc(Cc3ccc(CN4CCN(C)CC4)nn3)c(=O)n(C)c2)c1C)c1cc2c(s1)CCCC2.CCCOc1ccc(Cc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)nn1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[(6-propoxypyridazin-3-yl)methyl]-3-pyridinyl]phenyl]benzamide;1-methyl-3-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]methyl]-5-[2-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethenylamino]phenyl]pyridin-2-one?
The InChIKey is PZIREXWHLKIIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6OS.C32H36N4O3/c1-23-30(9-7-10-31(23)35-24(2)33-20-25-8-5-6-11-32(25)42-33)27-18-26(34(41)39(4)21-27)19-28-12-13-29(37-36-28)22-40-16-14-38(3)15-17-40;1-7-17-39-29-16-15-26(34-35-29)19-23-18-24(20-36(6)31(23)38)27-9-8-10-28(21(27)2)33-30(37)22-11-13-25(14-12-22)32(3,4)5/h7,9-10,12-13,18,20-21,35H,2,5-6,8,11,14-17,19,22H2,1,3-4H3;8-16,18,20H,7,17,19H2,1-6H3,(H,33,37).
What are the key properties of 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[(6-propoxypyridazin-3-yl)methyl]-3-pyridinyl]phenyl]benzamide;1-methyl-3-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]methyl]-5-[2-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethenylamino]phenyl]pyridin-2-one?
4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[(6-propoxypyridazin-3-yl)methyl]-3-pyridinyl]phenyl]benzamide;1-methyl-3-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]methyl]-5-[2-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethenylamino]phenyl]pyridin-2-one has a molecular weight of 1105.47 g/mol, XLogP of 11.59, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[(6-propoxypyridazin-3-yl)methyl]-3-pyridinyl]phenyl]benzamide;1-methyl-3-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]methyl]-5-[2-methyl-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethenylamino]phenyl]pyridin-2-one is sourced from PubChem (CID 90823756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).