4-[(3aS,7aS)-5-[(6-methyl-3-pyridinyl)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

C22H24F3N5S — CID 139323213

IUPAC4-[(3aS,7aS)-5-[(6-methyl-3-pyridinyl)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
SMILESCc1ccc(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)cn1
InChIInChI=1S/C22H24F3N5S/c1-14-2-3-15(8-26-14)9-29-5-4-16-11-30(12-17(16)10-29)20-19-6-18(7-22(23,24)25)31-21(19)28-13-27-20/h2-3,6,8,13,16-17H,4-5,7,9-12H2,1H3/t16-,17+/m1/s1
InChIKeyXVDUIYYDQJQAJE-SJORKVTESA-N
MW447.53 g/mol
LogP4.46
Rot. Bonds4

About 4-[(3aS,7aS)-5-[(6-methyl-3-pyridinyl)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-[(3aS,7aS)-5-[(6-methyl-3-pyridinyl)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 139323213) has the molecular formula C22H24F3N5S and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-[(3aS,7aS)-5-[(6-methyl-3-pyridinyl)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-[(3aS,7aS)-5-[(6-methyl-3-pyridinyl)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 CID139323213
Molecular FormulaC22H24F3N5S
Molecular Weight447.53 g/mol
Exact Mass447.17
IUPAC Name4-[(3aS,7aS)-5-[(6-methyl-3-pyridinyl)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
SMILESCc1ccc(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)cn1
InChIInChI=1S/C22H24F3N5S/c1-14-2-3-15(8-26-14)9-29-5-4-16-11-30(12-17(16)10-29)20-19-6-18(7-22(23,24)25)31-21(19)28-13-27-20/h2-3,6,8,13,16-17H,4-5,7,9-12H2,1H3/t16-,17+/m1/s1
InChIKeyXVDUIYYDQJQAJE-SJORKVTESA-N
XLogP4.46
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(3aS,7aS)-5-[(6-methyl-3-pyridinyl)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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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-5-[(6-methyl-3-pyridinyl)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-[(3aS,7aS)-5-[(6-methyl-3-pyridinyl)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 139323213) is 4-[(3aS,7aS)-5-[(6-methyl-3-pyridinyl)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-[(3aS,7aS)-5-[(6-methyl-3-pyridinyl)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-[(3aS,7aS)-5-[(6-methyl-3-pyridinyl)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 Cc1ccc(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)cn1.
What is the InChIKey of 4-[(3aS,7aS)-5-[(6-methyl-3-pyridinyl)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 XVDUIYYDQJQAJE-SJORKVTESA-N. The full InChI is InChI=1S/C22H24F3N5S/c1-14-2-3-15(8-26-14)9-29-5-4-16-11-30(12-17(16)10-29)20-19-6-18(7-22(23,24)25)31-21(19)28-13-27-20/h2-3,6,8,13,16-17H,4-5,7,9-12H2,1H3/t16-,17+/m1/s1.
What are the key properties of 4-[(3aS,7aS)-5-[(6-methyl-3-pyridinyl)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-[(3aS,7aS)-5-[(6-methyl-3-pyridinyl)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 447.53 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aS)-5-[(6-methyl-3-pyridinyl)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 139323213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).