N-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide

C120H118Cl3F6N27O12 — CID 161012776

IUPACN-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)cn3)cc2)CC1.CN1CCN(C(=O)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccnc5)ccc4Cl)cn3)cc2)CC1.Cc1ccc(NC(=O)C(C)(C)C)cc1C(=O)Nc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H27ClF3N7O3.C31H28ClF3N6O3.C29H27ClN8O3.C29H36N6O3/c1-41-11-13-42(14-12-41)29(45)19-5-7-22(8-6-19)40-30-36-17-24(18-37-30)39-28(44)25-16-23(9-10-26(25)32)38-27(43)20-3-2-4-21(15-20)31(33,34)35;32-27-11-8-23(38-28(42)20-4-3-5-21(16-20)31(33,34)35)17-26(27)29(43)39-24-18-36-30(37-19-24)40-22-6-9-25(10-7-22)44-15-14-41-12-1-2-13-41;1-37-11-13-38(14-12-37)28(41)19-4-6-21(7-5-19)36-29-32-17-23(18-33-29)35-27(40)24-15-22(8-9-25(24)30)34-26(39)20-3-2-10-31-16-20;1-20-7-8-22(33-27(37)29(2,3)4)17-25(20)26(36)32-23-18-30-28(31-19-23)34-21-9-11-24(12-10-21)38-16-15-35-13-5-6-14-35/h2-10,15-18H,11-14H2,1H3,(H,38,43)(H,39,44)(H,36,37,40);3-11,16-19H,1-2,12-15H2,(H,38,42)(H,39,43)(H,36,37,40);2-10,15-18H,11-14H2,1H3,(H,34,39)(H,35,40)(H,32,33,36);7-12,17-19H,5-6,13-16H2,1-4H3,(H,32,36)(H,33,37)(H,30,31,34)
InChIKeyTXIPCONCPGERMW-UHFFFAOYSA-N
MW2350.79 g/mol
LogP22.06
Rot. Bonds33

About N-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide

N-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide (PubChem CID 161012776) has the molecular formula C120H118Cl3F6N27O12 and a molecular weight of 2350.79 g/mol. Its IUPAC name is N-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
PubChem CID161012776
Molecular FormulaC120H118Cl3F6N27O12
Molecular Weight2350.79 g/mol
Exact Mass2347.84
IUPAC NameN-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)cn3)cc2)CC1.CN1CCN(C(=O)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccnc5)ccc4Cl)cn3)cc2)CC1.Cc1ccc(NC(=O)C(C)(C)C)cc1C(=O)Nc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H27ClF3N7O3.C31H28ClF3N6O3.C29H27ClN8O3.C29H36N6O3/c1-41-11-13-42(14-12-41)29(45)19-5-7-22(8-6-19)40-30-36-17-24(18-37-30)39-28(44)25-16-23(9-10-26(25)32)38-27(43)20-3-2-4-21(15-20)31(33,34)35;32-27-11-8-23(38-28(42)20-4-3-5-21(16-20)31(33,34)35)17-26(27)29(43)39-24-18-36-30(37-19-24)40-22-6-9-25(10-7-22)44-15-14-41-12-1-2-13-41;1-37-11-13-38(14-12-37)28(41)19-4-6-21(7-5-19)36-29-32-17-23(18-33-29)35-27(40)24-15-22(8-9-25(24)30)34-26(39)20-3-2-10-31-16-20;1-20-7-8-22(33-27(37)29(2,3)4)17-25(20)26(36)32-23-18-30-28(31-19-23)34-21-9-11-24(12-10-21)38-16-15-35-13-5-6-14-35/h2-10,15-18H,11-14H2,1H3,(H,38,43)(H,39,44)(H,36,37,40);3-11,16-19H,1-2,12-15H2,(H,38,42)(H,39,43)(H,36,37,40);2-10,15-18H,11-14H2,1H3,(H,34,39)(H,35,40)(H,32,33,36);7-12,17-19H,5-6,13-16H2,1-4H3,(H,32,36)(H,33,37)(H,30,31,34)
InChIKeyTXIPCONCPGERMW-UHFFFAOYSA-N
XLogP22.06
TPSA468.97 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds33
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002350.79
LogP ≤ 522.06
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Analyze N-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide with MolForge

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Related Compounds

2-Chloro-N-[2-[[4-[2-(pyrrolidin-1-yl)ethoxy]phenyl]amino]pyrimidin-5-yl]-5-(3-trifluoromethylbenzoylamino)benzamide
CID 11635875
2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]pyridin-4-yl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
CID 143609659
2-chloro-N-[2-[4-[2-(1-methoxypyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 143609696
6-(2-Chloro-4-pyrazin-2-ylphenyl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3-chloro-5-pyridin-3-yl-2-pyridinyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;dihydrate
CID 157100672
2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide;N-[4-chloro-3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 157187037
2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide;5-(isoquinolin-1-ylamino)-2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide;2-methyl-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide;N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 157305937
2-chloro-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;N-[4-chloro-3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-5-(phenylcarbamoylamino)-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
CID 157333710
4-(2,6-dichloro-N-methylanilino)-N-[7-(methylamino)-7-oxoheptyl]benzamide;4-[di(pyrimidin-2-yl)amino]-N-[7-(methylamino)-7-oxoheptyl]benzamide;4-[di(pyrimidin-2-yl)amino]-N-(8-oxodecyl)benzamide;4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-[7-(methylamino)-7-oxoheptyl]benzamide;N-[7-(methylamino)-7-oxoheptyl]-2-(N-methylanilino)pyrimidine-5-carboxamide;N-[7-(methylamino)-7-oxoheptyl]-4-[N-methyl-2,6-di(propan-2-yl)anilino]benzamide;N-[7-(methylamino)-7-oxoheptyl]-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide;N-[7-(methylamino)-7-oxoheptyl]-4-(N-phenylanilino)benzamide
CID 157406753
N-(2-aminopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(2-pyrrolidin-1-ylethylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 157721231
N-[4-[2-[4-[4-[[5-(3-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide
CID 157737399
2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide;2-methyl-5-(phenylcarbamoylamino)-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
CID 157925196
6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-chloro-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2-fluoro-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide;2-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide;5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide;2-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide;4-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide;6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 158547225

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide?
The IUPAC name of N-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide (CID 161012776) is N-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide?
The canonical SMILES for N-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide is CN1CCN(C(=O)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4Cl)cn3)cc2)CC1.CN1CCN(C(=O)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5cccnc5)ccc4Cl)cn3)cc2)CC1.Cc1ccc(NC(=O)C(C)(C)C)cc1C(=O)Nc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1.O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide?
The InChIKey is TXIPCONCPGERMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N7O3.C31H28ClF3N6O3.C29H27ClN8O3.C29H36N6O3/c1-41-11-13-42(14-12-41)29(45)19-5-7-22(8-6-19)40-30-36-17-24(18-37-30)39-28(44)25-16-23(9-10-26(25)32)38-27(43)20-3-2-4-21(15-20)31(33,34)35;32-27-11-8-23(38-28(42)20-4-3-5-21(16-20)31(33,34)35)17-26(27)29(43)39-24-18-36-30(37-19-24)40-22-6-9-25(10-7-22)44-15-14-41-12-1-2-13-41;1-37-11-13-38(14-12-37)28(41)19-4-6-21(7-5-19)36-29-32-17-23(18-33-29)35-27(40)24-15-22(8-9-25(24)30)34-26(39)20-3-2-10-31-16-20;1-20-7-8-22(33-27(37)29(2,3)4)17-25(20)26(36)32-23-18-30-28(31-19-23)34-21-9-11-24(12-10-21)38-16-15-35-13-5-6-14-35/h2-10,15-18H,11-14H2,1H3,(H,38,43)(H,39,44)(H,36,37,40);3-11,16-19H,1-2,12-15H2,(H,38,42)(H,39,43)(H,36,37,40);2-10,15-18H,11-14H2,1H3,(H,34,39)(H,35,40)(H,32,33,36);7-12,17-19H,5-6,13-16H2,1-4H3,(H,32,36)(H,33,37)(H,30,31,34).
What are the key properties of N-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide?
N-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide has a molecular weight of 2350.79 g/mol, XLogP of 22.06, 33 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 161012776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).