4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine

C23H26F3N5S — CID 138497714

IUPAC4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine
SMILESCNc1nc(N2CCC3CN(Cc4ccccc4)CC3C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C23H26F3N5S/c1-27-22-28-20(19-9-18(10-23(24,25)26)32-21(19)29-22)31-8-7-16-12-30(13-17(16)14-31)11-15-5-3-2-4-6-15/h2-6,9,16-17H,7-8,10-14H2,1H3,(H,27,28,29)
InChIKeyFTRNIGLUXGVFSY-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.80
Rot. Bonds5

About 4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine

4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine (PubChem CID 138497714) has the molecular formula C23H26F3N5S and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine
PubChem CID138497714
Molecular FormulaC23H26F3N5S
Molecular Weight461.56 g/mol
Exact Mass461.19
IUPAC Name4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine
SMILESCNc1nc(N2CCC3CN(Cc4ccccc4)CC3C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C23H26F3N5S/c1-27-22-28-20(19-9-18(10-23(24,25)26)32-21(19)29-22)31-8-7-16-12-30(13-17(16)14-31)11-15-5-3-2-4-6-15/h2-6,9,16-17H,7-8,10-14H2,1H3,(H,27,28,29)
InChIKeyFTRNIGLUXGVFSY-UHFFFAOYSA-N
XLogP4.80
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

N-[4-[[5-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]phenyl]methanesulfonamide
CID 138497717
N-methyl-4-[1-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine
CID 138497668
5-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-N-methylpyridin-2-amine
CID 134364732
4-[(3aS,7aS)-5-(pyrimidin-5-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364727
4-[(3aS,7aS)-5-[(2-methoxypyrimidin-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane
CID 159781219
4-(4-benzylpiperazin-1-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134352870
4-(3,4-dimethylpiperidin-1-yl)-6-ethyl-N-methylthieno[2,3-d]pyrimidin-2-amine
CID 103330512
4-[(4aR,7aR)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 158489153
4-[(3aR,7aR)-5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 139323163
4-[5-(2-methylpropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364816
1-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3-methylpiperidin-4-ol
CID 103330689
4-[(3aS,7aS)-5-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364725

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine (CID 138497714) is 4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine is CNc1nc(N2CCC3CN(Cc4ccccc4)CC3C2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of 4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine?
The InChIKey is FTRNIGLUXGVFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5S/c1-27-22-28-20(19-9-18(10-23(24,25)26)32-21(19)29-22)31-8-7-16-12-30(13-17(16)14-31)11-15-5-3-2-4-6-15/h2-6,9,16-17H,7-8,10-14H2,1H3,(H,27,28,29).
What are the key properties of 4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine?
4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine has a molecular weight of 461.56 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 138497714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).