4-[(3aS,7aS)-5-[(6-methoxy-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

C22H24F3N5OS — CID 139323141

IUPAC4-[(3aS,7aS)-5-[(6-methoxy-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
SMILESCOc1ccc(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)cn1
InChIInChI=1S/C22H24F3N5OS/c1-31-19-3-2-14(8-26-19)9-29-5-4-15-11-30(12-16(15)10-29)20-18-6-17(7-22(23,24)25)32-21(18)28-13-27-20/h2-3,6,8,13,15-16H,4-5,7,9-12H2,1H3/t15-,16+/m1/s1
InChIKeyODDGIYPPDRRJQN-CVEARBPZSA-N
MW463.53 g/mol
LogP4.16
Rot. Bonds5

About 4-[(3aS,7aS)-5-[(6-methoxy-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-methoxy-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 139323141) has the molecular formula C22H24F3N5OS and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-[(3aS,7aS)-5-[(6-methoxy-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-methoxy-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 CID139323141
Molecular FormulaC22H24F3N5OS
Molecular Weight463.53 g/mol
Exact Mass463.17
IUPAC Name4-[(3aS,7aS)-5-[(6-methoxy-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
SMILESCOc1ccc(CN2CC[C@@H]3CN(c4ncnc5sc(CC(F)(F)F)cc45)C[C@@H]3C2)cn1
InChIInChI=1S/C22H24F3N5OS/c1-31-19-3-2-14(8-26-19)9-29-5-4-15-11-30(12-16(15)10-29)20-18-6-17(7-22(23,24)25)32-21(18)28-13-27-20/h2-3,6,8,13,15-16H,4-5,7,9-12H2,1H3/t15-,16+/m1/s1
InChIKeyODDGIYPPDRRJQN-CVEARBPZSA-N
XLogP4.16
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(3aS,7aS)-5-[(6-methoxy-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-methoxy-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-methoxy-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 139323141) is 4-[(3aS,7aS)-5-[(6-methoxy-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-methoxy-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-methoxy-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 COc1ccc(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-methoxy-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 ODDGIYPPDRRJQN-CVEARBPZSA-N. The full InChI is InChI=1S/C22H24F3N5OS/c1-31-19-3-2-14(8-26-19)9-29-5-4-15-11-30(12-16(15)10-29)20-18-6-17(7-22(23,24)25)32-21(18)28-13-27-20/h2-3,6,8,13,15-16H,4-5,7,9-12H2,1H3/t15-,16+/m1/s1.
What are the key properties of 4-[(3aS,7aS)-5-[(6-methoxy-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-methoxy-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 463.53 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aS)-5-[(6-methoxy-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 139323141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).