4-[(3aS,7aS)-5-[(2-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 139323118

IUPAC4-[(3aS,7aS)-5-[(2-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
SMILESCOc1ncccc1CN1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@@H]2C1
InChIInChI=1S/C22H24F3N5OS/c1-31-20-15(3-2-5-26-20)9-29-6-4-14-11-30(12-16(14)10-29)19-18-7-17(8-22(23,24)25)32-21(18)28-13-27-19/h2-3,5,7,13-14,16H,4,6,8-12H2,1H3/t14-,16+/m1/s1
InChIKeyZBBAISXVQBNBKF-ZBFHGGJFSA-N
MW463.53 g/mol
LogP4.16
Rot. Bonds5

About 4-[(3aS,7aS)-5-[(2-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-[(2-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 139323118) has the molecular formula C22H24F3N5OS and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-[(3aS,7aS)-5-[(2-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-[(2-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 CID139323118
Molecular FormulaC22H24F3N5OS
Molecular Weight463.53 g/mol
Exact Mass463.17
IUPAC Name4-[(3aS,7aS)-5-[(2-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
SMILESCOc1ncccc1CN1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@@H]2C1
InChIInChI=1S/C22H24F3N5OS/c1-31-20-15(3-2-5-26-20)9-29-6-4-14-11-30(12-16(14)10-29)19-18-7-17(8-22(23,24)25)32-21(18)28-13-27-19/h2-3,5,7,13-14,16H,4,6,8-12H2,1H3/t14-,16+/m1/s1
InChIKeyZBBAISXVQBNBKF-ZBFHGGJFSA-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-[(2-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-[(2-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-[(2-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 139323118) is 4-[(3aS,7aS)-5-[(2-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-[(2-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-[(2-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 COc1ncccc1CN1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)C[C@@H]2C1.
What is the InChIKey of 4-[(3aS,7aS)-5-[(2-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 ZBBAISXVQBNBKF-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H24F3N5OS/c1-31-20-15(3-2-5-26-20)9-29-6-4-14-11-30(12-16(14)10-29)19-18-7-17(8-22(23,24)25)32-21(18)28-13-27-19/h2-3,5,7,13-14,16H,4,6,8-12H2,1H3/t14-,16+/m1/s1.
What are the key properties of 4-[(3aS,7aS)-5-[(2-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-[(2-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-[(2-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 139323118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).