4-[5-[(2-methyl-1,5-dihydropyrazol-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

C20H25F3N6S — CID 134364748

IUPAC4-[5-[(2-methyl-1,5-dihydropyrazol-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
SMILESCN1C=C(CN2CCC3CN(c4ncnc5sc(CC(F)(F)F)cc45)CC3C2)CN1
InChIInChI=1S/C20H25F3N6S/c1-27-7-13(6-26-27)8-28-3-2-14-10-29(11-15(14)9-28)18-17-4-16(5-20(21,22)23)30-19(17)25-12-24-18/h4,7,12,14-15,26H,2-3,5-6,8-11H2,1H3
InChIKeyULBUVFGBTBGAGF-UHFFFAOYSA-N
MW438.52 g/mol
LogP2.89
Rot. Bonds4

About 4-[5-[(2-methyl-1,5-dihydropyrazol-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

4-[5-[(2-methyl-1,5-dihydropyrazol-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 (PubChem CID 134364748) has the molecular formula C20H25F3N6S and a molecular weight of 438.52 g/mol. Its IUPAC name is 4-[5-[(2-methyl-1,5-dihydropyrazol-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.

Molecular Properties

Compound Name4-[5-[(2-methyl-1,5-dihydropyrazol-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
PubChem CID134364748
Molecular FormulaC20H25F3N6S
Molecular Weight438.52 g/mol
Exact Mass438.18
IUPAC Name4-[5-[(2-methyl-1,5-dihydropyrazol-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
SMILESCN1C=C(CN2CCC3CN(c4ncnc5sc(CC(F)(F)F)cc45)CC3C2)CN1
InChIInChI=1S/C20H25F3N6S/c1-27-7-13(6-26-27)8-28-3-2-14-10-29(11-15(14)9-28)18-17-4-16(5-20(21,22)23)30-19(17)25-12-24-18/h4,7,12,14-15,26H,2-3,5-6,8-11H2,1H3
InChIKeyULBUVFGBTBGAGF-UHFFFAOYSA-N
XLogP2.89
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-[(2-methyl-1,5-dihydropyrazol-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 with MolForge

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Related Compounds

4-[(3aS,7aS)-5-[[2-(2-methoxyethyl)-1,5-dihydropyrazol-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 134364728
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-[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
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
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-[(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-[(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
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-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364872
1-[4-[[(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]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 134364884
4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364840
4-[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 134364736

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-methyl-1,5-dihydropyrazol-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?
The IUPAC name of 4-[5-[(2-methyl-1,5-dihydropyrazol-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 134364748) is 4-[5-[(2-methyl-1,5-dihydropyrazol-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.
What is the SMILES notation for 4-[5-[(2-methyl-1,5-dihydropyrazol-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?
The canonical SMILES for 4-[5-[(2-methyl-1,5-dihydropyrazol-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 is CN1C=C(CN2CCC3CN(c4ncnc5sc(CC(F)(F)F)cc45)CC3C2)CN1.
What is the InChIKey of 4-[5-[(2-methyl-1,5-dihydropyrazol-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?
The InChIKey is ULBUVFGBTBGAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6S/c1-27-7-13(6-26-27)8-28-3-2-14-10-29(11-15(14)9-28)18-17-4-16(5-20(21,22)23)30-19(17)25-12-24-18/h4,7,12,14-15,26H,2-3,5-6,8-11H2,1H3.
What are the key properties of 4-[5-[(2-methyl-1,5-dihydropyrazol-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?
4-[5-[(2-methyl-1,5-dihydropyrazol-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 has a molecular weight of 438.52 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-methyl-1,5-dihydropyrazol-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 is sourced from PubChem (CID 134364748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).