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

C79H98ClF3N10O14S2 — CID 159534647

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

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 (PubChem CID 159534647) has the molecular formula C79H98ClF3N10O14S2 and a molecular weight of 1568.29 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159534647
• Molecular Formula: C79H98ClF3N10O14S2
• Molecular Weight: 1568.29 g/mol
• Exact Mass: 1566.63
• IUPAC Name: 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
• SMILES: 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
• InChI: InChI=1S/C79H98ClF3N10O14S2/c1-56-9-6-13-67(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/h6-7,9,11-13,15-19,21,49,51-55,74H,4-5,8,10,14,20,22-48,50H2,1-3H3,(H,91,95)(H,84,88,89,90)
• InChIKey: TVTKOMHZYZTZKF-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 252.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 50
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1568.29
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

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?

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 (CID 159534647) 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.

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?

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 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.

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?

The InChIKey is TVTKOMHZYZTZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H98ClF3N10O14S2/c1-56-9-6-13-67(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/h6-7,9,11-13,15-19,21,49,51-55,74H,4-5,8,10,14,20,22-48,50H2,1-3H3,(H,91,95)(H,84,88,89,90).

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?

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 has a molecular weight of 1568.29 g/mol, XLogP of 13.36, 50 rotatable bonds, 2 hydrogen bond donors, and 25 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 is sourced from PubChem (CID 159534647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).