4-[2-[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]ethyl]-N,N-dimethylpiperazine-1-sulfonamide

C32H40F3N9O2S2 — CID 118888687

IUPAC4-[2-[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]ethyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C32H40F3N9O2S2/c1-22-23(20-42-8-6-24(7-9-42)39-30-28-17-26(18-32(33,34)35)47-31(28)38-21-37-30)4-5-29-27(22)16-25(19-36)44(29)15-12-41-10-13-43(14-11-41)48(45,46)40(2)3/h4-5,16-17,21,24H,6-15,18,20H2,1-3H3,(H,37,38,39)
InChIKeyYYHKRKGMKFDAEP-UHFFFAOYSA-N
MW703.86 g/mol
LogP4.43
Rot. Bonds10

About 4-[2-[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]ethyl]-N,N-dimethylpiperazine-1-sulfonamide

4-[2-[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]ethyl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 118888687) has the molecular formula C32H40F3N9O2S2 and a molecular weight of 703.86 g/mol. Its IUPAC name is 4-[2-[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]ethyl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[2-[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]ethyl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID118888687
Molecular FormulaC32H40F3N9O2S2
Molecular Weight703.86 g/mol
Exact Mass703.27
IUPAC Name4-[2-[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]ethyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C32H40F3N9O2S2/c1-22-23(20-42-8-6-24(7-9-42)39-30-28-17-26(18-32(33,34)35)47-31(28)38-21-37-30)4-5-29-27(22)16-25(19-36)44(29)15-12-41-10-13-43(14-11-41)48(45,46)40(2)3/h4-5,16-17,21,24H,6-15,18,20H2,1-3H3,(H,37,38,39)
InChIKeyYYHKRKGMKFDAEP-UHFFFAOYSA-N
XLogP4.43
TPSA113.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.86
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[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]ethyl]-N,N-dimethylpiperazine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[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]ethyl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[2-[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]ethyl]-N,N-dimethylpiperazine-1-sulfonamide (CID 118888687) is 4-[2-[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]ethyl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[2-[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]ethyl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[2-[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]ethyl]-N,N-dimethylpiperazine-1-sulfonamide is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(S(=O)(=O)N(C)C)CC1.
What is the InChIKey of 4-[2-[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]ethyl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is YYHKRKGMKFDAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N9O2S2/c1-22-23(20-42-8-6-24(7-9-42)39-30-28-17-26(18-32(33,34)35)47-31(28)38-21-37-30)4-5-29-27(22)16-25(19-36)44(29)15-12-41-10-13-43(14-11-41)48(45,46)40(2)3/h4-5,16-17,21,24H,6-15,18,20H2,1-3H3,(H,37,38,39).
What are the key properties of 4-[2-[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]ethyl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[2-[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]ethyl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 703.86 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[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]ethyl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 118888687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).