4-[(3aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,5,7,7a-hexahydro-[1,2]thiazolo[5,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C21H22F3N5OS2 — CID 134364767

IUPAC4-[(3aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,5,7,7a-hexahydro-[1,2]thiazolo[5,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCOc1ncccc1CN1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)S[C@@H]2C1
InChIInChI=1S/C21H22F3N5OS2/c1-30-19-14(3-2-5-25-19)9-28-6-4-13-10-29(32-17(13)11-28)18-16-7-15(8-21(22,23)24)31-20(16)27-12-26-18/h2-3,5,7,12-13,17H,4,6,8-11H2,1H3/t13-,17-/m1/s1
InChIKeySXVPLWMZEZGJFT-CXAGYDPISA-N
MW481.57 g/mol
LogP4.56
Rot. Bonds5

About 4-[(3aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,5,7,7a-hexahydro-[1,2]thiazolo[5,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[(3aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,5,7,7a-hexahydro-[1,2]thiazolo[5,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 134364767) has the molecular formula C21H22F3N5OS2 and a molecular weight of 481.57 g/mol. Its IUPAC name is 4-[(3aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,5,7,7a-hexahydro-[1,2]thiazolo[5,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,5,7,7a-hexahydro-[1,2]thiazolo[5,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID134364767
Molecular FormulaC21H22F3N5OS2
Molecular Weight481.57 g/mol
Exact Mass481.12
IUPAC Name4-[(3aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,5,7,7a-hexahydro-[1,2]thiazolo[5,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCOc1ncccc1CN1CC[C@@H]2CN(c3ncnc4sc(CC(F)(F)F)cc34)S[C@@H]2C1
InChIInChI=1S/C21H22F3N5OS2/c1-30-19-14(3-2-5-25-19)9-28-6-4-13-10-29(32-17(13)11-28)18-16-7-15(8-21(22,23)24)31-20(16)27-12-26-18/h2-3,5,7,12-13,17H,4,6,8-11H2,1H3/t13-,17-/m1/s1
InChIKeySXVPLWMZEZGJFT-CXAGYDPISA-N
XLogP4.56
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,5,7,7a-hexahydro-[1,2]thiazolo[5,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(3aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,5,7,7a-hexahydro-[1,2]thiazolo[5,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 134364767) is 4-[(3aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,5,7,7a-hexahydro-[1,2]thiazolo[5,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(3aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,5,7,7a-hexahydro-[1,2]thiazolo[5,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(3aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,5,7,7a-hexahydro-[1,2]thiazolo[5,4-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)S[C@@H]2C1.
What is the InChIKey of 4-[(3aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,5,7,7a-hexahydro-[1,2]thiazolo[5,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is SXVPLWMZEZGJFT-CXAGYDPISA-N. The full InChI is InChI=1S/C21H22F3N5OS2/c1-30-19-14(3-2-5-25-19)9-28-6-4-13-10-29(32-17(13)11-28)18-16-7-15(8-21(22,23)24)31-20(16)27-12-26-18/h2-3,5,7,12-13,17H,4,6,8-11H2,1H3/t13-,17-/m1/s1.
What are the key properties of 4-[(3aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,5,7,7a-hexahydro-[1,2]thiazolo[5,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[(3aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,5,7,7a-hexahydro-[1,2]thiazolo[5,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 481.57 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-6-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,5,7,7a-hexahydro-[1,2]thiazolo[5,4-c]pyridin-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 134364767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).