4-[(3aR,7aS)-6-[(6-chloro-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

C20H19ClF3N5S2 — CID 134364776

IUPAC4-[(3aR,7aS)-6-[(6-chloro-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
SMILESFC(F)(F)Cc1cc2c(N3C[C@H]4CCN(Cc5ccc(Cl)nc5)C[C@H]4S3)ncnc2s1
InChIInChI=1S/C20H19ClF3N5S2/c21-17-2-1-12(7-25-17)8-28-4-3-13-9-29(31-16(13)10-28)18-15-5-14(6-20(22,23)24)30-19(15)27-11-26-18/h1-2,5,7,11,13,16H,3-4,6,8-10H2/t13-,16-/m1/s1
InChIKeyJMCRMHGSAXGOGE-CZUORRHYSA-N
MW485.99 g/mol
LogP5.20
Rot. Bonds4

About 4-[(3aR,7aS)-6-[(6-chloro-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-[(6-chloro-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 134364776) has the molecular formula C20H19ClF3N5S2 and a molecular weight of 485.99 g/mol. Its IUPAC name is 4-[(3aR,7aS)-6-[(6-chloro-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-[(6-chloro-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 CID134364776
Molecular FormulaC20H19ClF3N5S2
Molecular Weight485.99 g/mol
Exact Mass485.07
IUPAC Name4-[(3aR,7aS)-6-[(6-chloro-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
SMILESFC(F)(F)Cc1cc2c(N3C[C@H]4CCN(Cc5ccc(Cl)nc5)C[C@H]4S3)ncnc2s1
InChIInChI=1S/C20H19ClF3N5S2/c21-17-2-1-12(7-25-17)8-28-4-3-13-9-29(31-16(13)10-28)18-15-5-14(6-20(22,23)24)30-19(15)27-11-26-18/h1-2,5,7,11,13,16H,3-4,6,8-10H2/t13-,16-/m1/s1
InChIKeyJMCRMHGSAXGOGE-CZUORRHYSA-N
XLogP5.20
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(3aR,7aS)-6-[(6-chloro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-6-[(6-chloro-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-[(6-chloro-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 134364776) is 4-[(3aR,7aS)-6-[(6-chloro-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-[(6-chloro-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-[(6-chloro-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 FC(F)(F)Cc1cc2c(N3C[C@H]4CCN(Cc5ccc(Cl)nc5)C[C@H]4S3)ncnc2s1.
What is the InChIKey of 4-[(3aR,7aS)-6-[(6-chloro-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 JMCRMHGSAXGOGE-CZUORRHYSA-N. The full InChI is InChI=1S/C20H19ClF3N5S2/c21-17-2-1-12(7-25-17)8-28-4-3-13-9-29(31-16(13)10-28)18-15-5-14(6-20(22,23)24)30-19(15)27-11-26-18/h1-2,5,7,11,13,16H,3-4,6,8-10H2/t13-,16-/m1/s1.
What are the key properties of 4-[(3aR,7aS)-6-[(6-chloro-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-[(6-chloro-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 485.99 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-6-[(6-chloro-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 134364776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).