N-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide

C34H42F3N9O3S2 — CID 130440668

IUPACN-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide
SMILESCC(=O)NCC(Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C34H42F3N9O3S2/c1-22-24(19-43-8-6-25(7-9-43)42-32-30-15-28(16-34(35,36)37)50-33(30)41-21-40-32)4-5-31-29(22)14-26(17-38)46(31)20-27(18-39-23(2)47)44-10-12-45(13-11-44)51(3,48)49/h4-5,14-15,21,25,27H,6-13,16,18-20H2,1-3H3,(H,39,47)(H,40,41,42)
InChIKeyNBAMMVZGOBPAMF-UHFFFAOYSA-N
MW745.90 g/mol
LogP4.09
Rot. Bonds11

About N-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide

N-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide (PubChem CID 130440668) has the molecular formula C34H42F3N9O3S2 and a molecular weight of 745.90 g/mol. Its IUPAC name is N-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide
PubChem CID130440668
Molecular FormulaC34H42F3N9O3S2
Molecular Weight745.90 g/mol
Exact Mass745.28
IUPAC NameN-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide
SMILESCC(=O)NCC(Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C34H42F3N9O3S2/c1-22-24(19-43-8-6-25(7-9-43)42-32-30-15-28(16-34(35,36)37)50-33(30)41-21-40-32)4-5-31-29(22)14-26(17-38)46(31)20-27(18-39-23(2)47)44-10-12-45(13-11-44)51(3,48)49/h4-5,14-15,21,25,27H,6-13,16,18-20H2,1-3H3,(H,39,47)(H,40,41,42)
InChIKeyNBAMMVZGOBPAMF-UHFFFAOYSA-N
XLogP4.09
TPSA139.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.90
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of N-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide (CID 130440668) is N-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for N-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for N-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide is CC(=O)NCC(Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide?
The InChIKey is NBAMMVZGOBPAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N9O3S2/c1-22-24(19-43-8-6-25(7-9-43)42-32-30-15-28(16-34(35,36)37)50-33(30)41-21-40-32)4-5-31-29(22)14-26(17-38)46(31)20-27(18-39-23(2)47)44-10-12-45(13-11-44)51(3,48)49/h4-5,14-15,21,25,27H,6-13,16,18-20H2,1-3H3,(H,39,47)(H,40,41,42).
What are the key properties of N-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide?
N-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide has a molecular weight of 745.90 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 130440668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).