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

C32H40F3N9S — CID 145371234

IUPAC4-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
SMILESCNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C(C)CN4CCNCC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C32H40F3N9S/c1-20(18-43-12-8-38-9-13-43)44-24(17-36)14-26-21(2)22(4-5-28(26)44)19-42-10-6-23(7-11-42)39-29-27-15-25(16-32(33,34)35)45-30(27)41-31(37-3)40-29/h4-5,14-15,20,23,38H,6-13,16,18-19H2,1-3H3,(H2,37,39,40,41)
InChIKeyIUTDEYFBPQUMCN-UHFFFAOYSA-N
MW639.80 g/mol
LogP5.52
Rot. Bonds9

About 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

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 (PubChem CID 145371234) has the molecular formula C32H40F3N9S and a molecular weight of 639.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID145371234
Molecular FormulaC32H40F3N9S
Molecular Weight639.80 g/mol
Exact Mass639.31
IUPAC Name4-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
SMILESCNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C(C)CN4CCNCC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C32H40F3N9S/c1-20(18-43-12-8-38-9-13-43)44-24(17-36)14-26-21(2)22(4-5-28(26)44)19-42-10-6-23(7-11-42)39-29-27-15-25(16-32(33,34)35)45-30(27)41-31(37-3)40-29/h4-5,14-15,20,23,38H,6-13,16,18-19H2,1-3H3,(H2,37,39,40,41)
InChIKeyIUTDEYFBPQUMCN-UHFFFAOYSA-N
XLogP5.52
TPSA97.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-hydroxy-4-methylpiperidin-1-yl)propyl]-4-methylindole-2-carbonitrile
CID 146796585
1-[(2S)-2-[4-(2-amino-2-hydroxyethyl)piperazin-1-yl]propyl]-5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile
CID 134594721
4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfinamide
CID 142371721
5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2R)-2-(1,1-dioxothiazinan-5-yl)propyl]-4-methylindole-2-carbonitrile
CID 155129421
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
1-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 138497515
5-[[4-[[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-methylsulfanylpiperazin-1-yl)propyl]indole-2-carbonitrile
CID 142371763
1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
CID 157331945
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C(C)CN4CCNCC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of 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?
The InChIKey is IUTDEYFBPQUMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N9S/c1-20(18-43-12-8-38-9-13-43)44-24(17-36)14-26-21(2)22(4-5-28(26)44)19-42-10-6-23(7-11-42)39-29-27-15-25(16-32(33,34)35)45-30(27)41-31(37-3)40-29/h4-5,14-15,20,23,38H,6-13,16,18-19H2,1-3H3,(H2,37,39,40,41).
What are the key properties of 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?
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 has a molecular weight of 639.80 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145371234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).