N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

C43H47ClF3N11O2S — CID 168959575

IUPACN-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCCCSc1nc(NCCOCCNC(=O)c2ccc(NCC#Cc3cc4c(NC5CCNCC5)cccc4n3CC(F)(F)F)cc2)c2nnn(Cc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C43H47ClF3N11O2S/c1-2-25-61-42-53-39(38-40(54-42)58(56-55-38)27-29-8-12-31(44)13-9-29)50-21-23-60-24-22-51-41(59)30-10-14-32(15-11-30)49-18-4-5-34-26-35-36(52-33-16-19-48-20-17-33)6-3-7-37(35)57(34)28-43(45,46)47/h3,6-15,26,33,48-49,52H,2,16-25,27-28H2,1H3,(H,51,59)(H,50,53,54)
InChIKeyLIHBXOPQUBPIPW-UHFFFAOYSA-N
MW874.44 g/mol
LogP7.43
Rot. Bonds18

About N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (PubChem CID 168959575) has the molecular formula C43H47ClF3N11O2S and a molecular weight of 874.44 g/mol. Its IUPAC name is N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

Compound NameN-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
PubChem CID168959575
Molecular FormulaC43H47ClF3N11O2S
Molecular Weight874.44 g/mol
Exact Mass873.33
IUPAC NameN-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCCCSc1nc(NCCOCCNC(=O)c2ccc(NCC#Cc3cc4c(NC5CCNCC5)cccc4n3CC(F)(F)F)cc2)c2nnn(Cc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C43H47ClF3N11O2S/c1-2-25-61-42-53-39(38-40(54-42)58(56-55-38)27-29-8-12-31(44)13-9-29)50-21-23-60-24-22-51-41(59)30-10-14-32(15-11-30)49-18-4-5-34-26-35-36(52-33-16-19-48-20-17-33)6-3-7-37(35)57(34)28-43(45,46)47/h3,6-15,26,33,48-49,52H,2,16-25,27-28H2,1H3,(H,51,59)(H,50,53,54)
InChIKeyLIHBXOPQUBPIPW-UHFFFAOYSA-N
XLogP7.43
TPSA147.87 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.44
LogP ≤ 57.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The IUPAC name of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (CID 168959575) is N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.
What is the SMILES notation for N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The canonical SMILES for N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is CCCSc1nc(NCCOCCNC(=O)c2ccc(NCC#Cc3cc4c(NC5CCNCC5)cccc4n3CC(F)(F)F)cc2)c2nnn(Cc3ccc(Cl)cc3)c2n1.
What is the InChIKey of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The InChIKey is LIHBXOPQUBPIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47ClF3N11O2S/c1-2-25-61-42-53-39(38-40(54-42)58(56-55-38)27-29-8-12-31(44)13-9-29)50-21-23-60-24-22-51-41(59)30-10-14-32(15-11-30)49-18-4-5-34-26-35-36(52-33-16-19-48-20-17-33)6-3-7-37(35)57(34)28-43(45,46)47/h3,6-15,26,33,48-49,52H,2,16-25,27-28H2,1H3,(H,51,59)(H,50,53,54).
What are the key properties of N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 874.44 g/mol, XLogP of 7.43, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[3-[(4-chlorophenyl)methyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]ethoxy]ethyl]-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 168959575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).