4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile

C26H28F3N7S — CID 130440657

IUPAC4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
SMILESCNc1nc(NC2CCN(Cc3ccc4[nH]c(C#N)cc4c3C)CC2)c2c(C)c(CC(F)(F)F)sc2n1
InChIInChI=1S/C26H28F3N7S/c1-14-16(4-5-20-19(14)10-18(12-30)32-20)13-36-8-6-17(7-9-36)33-23-22-15(2)21(11-26(27,28)29)37-24(22)35-25(31-3)34-23/h4-5,10,17,32H,6-9,11,13H2,1-3H3,(H2,31,33,34,35)
InChIKeyPCZFRGQGAXSCOD-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.88
Rot. Bonds6

About 4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile

4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (PubChem CID 130440657) has the molecular formula C26H28F3N7S and a molecular weight of 527.62 g/mol. Its IUPAC name is 4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
PubChem CID130440657
Molecular FormulaC26H28F3N7S
Molecular Weight527.62 g/mol
Exact Mass527.21
IUPAC Name4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
SMILESCNc1nc(NC2CCN(Cc3ccc4[nH]c(C#N)cc4c3C)CC2)c2c(C)c(CC(F)(F)F)sc2n1
InChIInChI=1S/C26H28F3N7S/c1-14-16(4-5-20-19(14)10-18(12-30)32-20)13-36-8-6-17(7-9-36)33-23-22-15(2)21(11-26(27,28)29)37-24(22)35-25(31-3)34-23/h4-5,10,17,32H,6-9,11,13H2,1-3H3,(H2,31,33,34,35)
InChIKeyPCZFRGQGAXSCOD-UHFFFAOYSA-N
XLogP5.88
TPSA92.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile with MolForge

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Related Compounds

4-methyl-5-[[4-[[2-(2,2,2-trifluoroethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
CID 134442882
4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(1-piperazin-1-ylpropan-2-yl)indole-2-carbonitrile
CID 145371234
(E)-3-[2,6-dimethyl-3-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-2-methylprop-2-enenitrile
CID 170577945
4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile;methylphosphane
CID 142371761
N-[3-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]prop-1-en-2-yl]-2-methylpropanamide
CID 138498714
4-methyl-5-[[4-[[2-[(E)-prop-1-enyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
CID 157141317
2-[4-[(2R)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]cyclooctyl]acetamide
CID 162608183
5-[[4-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(1H-pyrazol-5-yl)propyl]indole-2-carbonitrile
CID 145371200
N-[N-[3-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]iminomethyl]-5-(2,2,2-trifluoroethyl)thiophen-2-yl]-N'-methylcarbamimidoyl]formamide
CID 167084604
3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]-N,N-dimethyl-2-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
CID 142493262
4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
CID 170097489
2-[[4-[[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]amino]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 142493256

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?
The IUPAC name of 4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (CID 130440657) is 4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile.
What is the SMILES notation for 4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?
The canonical SMILES for 4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile is CNc1nc(NC2CCN(Cc3ccc4[nH]c(C#N)cc4c3C)CC2)c2c(C)c(CC(F)(F)F)sc2n1.
What is the InChIKey of 4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?
The InChIKey is PCZFRGQGAXSCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7S/c1-14-16(4-5-20-19(14)10-18(12-30)32-20)13-36-8-6-17(7-9-36)33-23-22-15(2)21(11-26(27,28)29)37-24(22)35-25(31-3)34-23/h4-5,10,17,32H,6-9,11,13H2,1-3H3,(H2,31,33,34,35).
What are the key properties of 4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile?
4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile has a molecular weight of 527.62 g/mol, XLogP of 5.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[4-[[5-methyl-2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 130440657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).