N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[4-[2-methyl-8-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-9,10-dihydro-8H-pyrano[2,3-h]quinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,8R,9S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,6-diene-9-carboxamide

C165H194ClF9N22O28S2 — CID 159534646

IUPACN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[4-[2-methyl-8-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-9,10-dihydro-8H-pyrano[2,3-h]quinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,8R,9S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,6-diene-9-carboxamide
SMILESCc1cc(CCCCOCCOCCOCCOCCOCCN2CCN(c3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)CC2)c2ccc3c(c2n1)CCC(SCCOCCOCCOCCOCCOCCCC(=O)c1cccc(-c2cc(Cc4ccc(OC(F)(F)F)cc4)ncn2)c1)O3.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cc(OCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]3C[C@@H]4C[C@H]3C3=CNN=C(c5cccc(C(=O)CCCOCCOCCNC(=O)c6cccc(-c7cc(Nc8ccc(OC(F)(F)F)cc8)ncn7)c6)c5)C34)cnn12
InChIInChI=1S/C86H96F6N12O14.C79H98ClF3N10O14S2/c1-58-11-13-63(78(106)45-59-12-14-66(75(44-59)85(87,88)89)56-103-25-23-102(2)24-26-103)46-60(58)15-18-69-53-95-80-51-71(54-99-104(69)80)117-43-42-116-41-40-115-39-38-114-37-36-113-35-34-112-33-32-111-29-22-94-84(108)73-50-67-49-72(73)74-55-98-101-82(81(67)74)64-8-4-7-62(48-64)77(105)10-5-27-109-30-31-110-28-21-93-83(107)65-9-3-6-61(47-65)76-52-79(97-57-96-76)100-68-16-19-70(20-17-68)118-86(90,91)92;1-56-9-6-13-67(80)75(56)91-77(95)71-54-84-78(109-71)90-72-53-73(89-58(3)88-72)93-25-23-92(24-26-93)27-30-98-33-36-101-39-42-102-40-37-99-34-31-96-28-5-4-10-60-49-57(2)87-76-65(60)19-21-70-66(76)20-22-74(106-70)108-48-47-105-46-45-104-44-43-103-41-38-100-35-32-97-29-8-14-69(94)62-12-7-11-61(51-62)68-52-63(85-55-86-68)50-59-15-17-64(18-16-59)107-79(81,82)83/h3-4,6-9,11-14,16-17,19-20,44,46-48,51-55,57,67,72-73,81,98H,5,10,21-43,45,49-50,56H2,1-2H3,(H,93,107)(H,94,108)(H,96,97,100);6-7,9,11-13,15-19,21,49,51-55,74H,4-5,8,10,14,20,22-48,50H2,1-3H3,(H,91,95)(H,84,88,89,90)/t67-,72+,73-,81?;/m0./s1
InChIKeyMDKZVFUFTYWMQS-WSXFLPBPSA-N
MW3204.06 g/mol
LogP24.27
Rot. Bonds95

About N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[4-[2-methyl-8-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-9,10-dihydro-8H-pyrano[2,3-h]quinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,8R,9S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,6-diene-9-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[4-[2-methyl-8-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-9,10-dihydro-8H-pyrano[2,3-h]quinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,8R,9S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,6-diene-9-carboxamide (PubChem CID 159534646) has the molecular formula C165H194ClF9N22O28S2 and a molecular weight of 3204.06 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[4-[2-methyl-8-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-9,10-dihydro-8H-pyrano[2,3-h]quinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,8R,9S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,6-diene-9-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[4-[2-methyl-8-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-9,10-dihydro-8H-pyrano[2,3-h]quinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,8R,9S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,6-diene-9-carboxamide
PubChem CID159534646
Molecular FormulaC165H194ClF9N22O28S2
Molecular Weight3204.06 g/mol
Exact Mass3201.34
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[4-[2-methyl-8-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-9,10-dihydro-8H-pyrano[2,3-h]quinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,8R,9S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,6-diene-9-carboxamide
SMILESCc1cc(CCCCOCCOCCOCCOCCOCCN2CCN(c3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)CC2)c2ccc3c(c2n1)CCC(SCCOCCOCCOCCOCCOCCCC(=O)c1cccc(-c2cc(Cc4ccc(OC(F)(F)F)cc4)ncn2)c1)O3.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cc(OCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]3C[C@@H]4C[C@H]3C3=CNN=C(c5cccc(C(=O)CCCOCCOCCNC(=O)c6cccc(-c7cc(Nc8ccc(OC(F)(F)F)cc8)ncn7)c6)c5)C34)cnn12
InChIInChI=1S/C86H96F6N12O14.C79H98ClF3N10O14S2/c1-58-11-13-63(78(106)45-59-12-14-66(75(44-59)85(87,88)89)56-103-25-23-102(2)24-26-103)46-60(58)15-18-69-53-95-80-51-71(54-99-104(69)80)117-43-42-116-41-40-115-39-38-114-37-36-113-35-34-112-33-32-111-29-22-94-84(108)73-50-67-49-72(73)74-55-98-101-82(81(67)74)64-8-4-7-62(48-64)77(105)10-5-27-109-30-31-110-28-21-93-83(107)65-9-3-6-61(47-65)76-52-79(97-57-96-76)100-68-16-19-70(20-17-68)118-86(90,91)92;1-56-9-6-13-67(80)75(56)91-77(95)71-54-84-78(109-71)90-72-53-73(89-58(3)88-72)93-25-23-92(24-26-93)27-30-98-33-36-101-39-42-102-40-37-99-34-31-96-28-5-4-10-60-49-57(2)87-76-65(60)19-21-70-66(76)20-22-74(106-70)108-48-47-105-46-45-104-44-43-103-41-38-100-35-32-97-29-8-14-69(94)62-12-7-11-61(51-62)68-52-63(85-55-86-68)50-59-15-17-64(18-16-59)107-79(81,82)83/h3-4,6-9,11-14,16-17,19-20,44,46-48,51-55,57,67,72-73,81,98H,5,10,21-43,45,49-50,56H2,1-2H3,(H,93,107)(H,94,108)(H,96,97,100);6-7,9,11-13,15-19,21,49,51-55,74H,4-5,8,10,14,20,22-48,50H2,1-3H3,(H,91,95)(H,84,88,89,90)/t67-,72+,73-,81?;/m0./s1
InChIKeyMDKZVFUFTYWMQS-WSXFLPBPSA-N
XLogP24.27
TPSA536.29 Ų
H-Bond Donors6
H-Bond Acceptors49
Rotatable Bonds95
Heavy Atoms227
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003204.06
LogP ≤ 524.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[4-[2-methyl-8-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-9,10-dihydro-8H-pyrano[2,3-h]quinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,8R,9S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,6-diene-9-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[4-[2-methyl-8-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-9,10-dihydro-8H-pyrano[2,3-h]quinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,8R,9S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,6-diene-9-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[4-[2-methyl-8-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-9,10-dihydro-8H-pyrano[2,3-h]quinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,8R,9S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,6-diene-9-carboxamide (CID 159534646) is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[4-[2-methyl-8-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-9,10-dihydro-8H-pyrano[2,3-h]quinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,8R,9S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,6-diene-9-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[4-[2-methyl-8-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-9,10-dihydro-8H-pyrano[2,3-h]quinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,8R,9S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,6-diene-9-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[4-[2-methyl-8-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-9,10-dihydro-8H-pyrano[2,3-h]quinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,8R,9S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,6-diene-9-carboxamide is Cc1cc(CCCCOCCOCCOCCOCCOCCN2CCN(c3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)CC2)c2ccc3c(c2n1)CCC(SCCOCCOCCOCCOCCOCCCC(=O)c1cccc(-c2cc(Cc4ccc(OC(F)(F)F)cc4)ncn2)c1)O3.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cc(OCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]3C[C@@H]4C[C@H]3C3=CNN=C(c5cccc(C(=O)CCCOCCOCCNC(=O)c6cccc(-c7cc(Nc8ccc(OC(F)(F)F)cc8)ncn7)c6)c5)C34)cnn12.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[4-[2-methyl-8-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-9,10-dihydro-8H-pyrano[2,3-h]quinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,8R,9S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,6-diene-9-carboxamide?
The InChIKey is MDKZVFUFTYWMQS-WSXFLPBPSA-N. The full InChI is InChI=1S/C86H96F6N12O14.C79H98ClF3N10O14S2/c1-58-11-13-63(78(106)45-59-12-14-66(75(44-59)85(87,88)89)56-103-25-23-102(2)24-26-103)46-60(58)15-18-69-53-95-80-51-71(54-99-104(69)80)117-43-42-116-41-40-115-39-38-114-37-36-113-35-34-112-33-32-111-29-22-94-84(108)73-50-67-49-72(73)74-55-98-101-82(81(67)74)64-8-4-7-62(48-64)77(105)10-5-27-109-30-31-110-28-21-93-83(107)65-9-3-6-61(47-65)76-52-79(97-57-96-76)100-68-16-19-70(20-17-68)118-86(90,91)92;1-56-9-6-13-67(80)75(56)91-77(95)71-54-84-78(109-71)90-72-53-73(89-58(3)88-72)93-25-23-92(24-26-93)27-30-98-33-36-101-39-42-102-40-37-99-34-31-96-28-5-4-10-60-49-57(2)87-76-65(60)19-21-70-66(76)20-22-74(106-70)108-48-47-105-46-45-104-44-43-103-41-38-100-35-32-97-29-8-14-69(94)62-12-7-11-61(51-62)68-52-63(85-55-86-68)50-59-15-17-64(18-16-59)107-79(81,82)83/h3-4,6-9,11-14,16-17,19-20,44,46-48,51-55,57,67,72-73,81,98H,5,10,21-43,45,49-50,56H2,1-2H3,(H,93,107)(H,94,108)(H,96,97,100);6-7,9,11-13,15-19,21,49,51-55,74H,4-5,8,10,14,20,22-48,50H2,1-3H3,(H,91,95)(H,84,88,89,90)/t67-,72+,73-,81?;/m0./s1.
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[4-[2-methyl-8-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-9,10-dihydro-8H-pyrano[2,3-h]quinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,8R,9S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,6-diene-9-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[4-[2-methyl-8-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-9,10-dihydro-8H-pyrano[2,3-h]quinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,8R,9S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,6-diene-9-carboxamide has a molecular weight of 3204.06 g/mol, XLogP of 24.27, 95 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[4-[2-methyl-8-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-9,10-dihydro-8H-pyrano[2,3-h]quinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,8R,9S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[4-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-diazatricyclo[6.2.1.02,7]undeca-3,6-diene-9-carboxamide is sourced from PubChem (CID 159534646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).