4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine

C15H19N3S — CID 35783789

IUPAC4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
SMILESc1nc(N2CC[C@@H]3CCCC[C@H]3C2)c2sccc2n1
InChIInChI=1S/C15H19N3S/c1-2-4-12-9-18(7-5-11(12)3-1)15-14-13(6-8-19-14)16-10-17-15/h6,8,10-12H,1-5,7,9H2/t11-,12-/m0/s1
InChIKeyWGDCDQFDPIRWKE-RYUDHWBXSA-N
MW273.40 g/mol
LogP3.71
Rot. Bonds1

About 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine

4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine (PubChem CID 35783789) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
PubChem CID35783789
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
SMILESc1nc(N2CC[C@@H]3CCCC[C@H]3C2)c2sccc2n1
InChIInChI=1S/C15H19N3S/c1-2-4-12-9-18(7-5-11(12)3-1)15-14-13(6-8-19-14)16-10-17-15/h6,8,10-12H,1-5,7,9H2/t11-,12-/m0/s1
InChIKeyWGDCDQFDPIRWKE-RYUDHWBXSA-N
XLogP3.71
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine with MolForge

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Related Compounds

4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
CID 35783787
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine
CID 11936596
4-[4-(oxolan-2-yl)piperidin-1-yl]thieno[3,2-d]pyrimidine
CID 136534406
1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone
CID 95617572
1-thieno[3,2-d]pyrimidin-4-ylazetidin-3-amine;dihydrochloride
CID 146077996
4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]thieno[3,2-d]pyrimidine
CID 126946921
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[3,2-d]pyrimidine
CID 24607532
4-(3,5-dimethylpiperazin-1-yl)thieno[3,2-d]pyrimidine
CID 55091235
2,6-dimethyl-4-thieno[3,2-d]pyrimidin-4-ylmorpholine
CID 2807675
N-[(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]cyclopropanamine
CID 62593365
1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone
CID 97129327
[(3S)-3-methylpiperidin-1-yl]-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methanone
CID 36835902

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine?
The IUPAC name of 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine (CID 35783789) is 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine is c1nc(N2CC[C@@H]3CCCC[C@H]3C2)c2sccc2n1.
What is the InChIKey of 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine?
The InChIKey is WGDCDQFDPIRWKE-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H19N3S/c1-2-4-12-9-18(7-5-11(12)3-1)15-14-13(6-8-19-14)16-10-17-15/h6,8,10-12H,1-5,7,9H2/t11-,12-/m0/s1.
What are the key properties of 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine?
4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine has a molecular weight of 273.40 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 35783789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).