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

C15H19N3S — CID 11936596

IUPAC4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine
SMILESc1nc(N2CC[C@H]3CCCC[C@@H]3C2)c2ccsc2n1
InChIInChI=1S/C15H19N3S/c1-2-4-12-9-18(7-5-11(12)3-1)14-13-6-8-19-15(13)17-10-16-14/h6,8,10-12H,1-5,7,9H2/t11-,12-/m1/s1
InChIKeyRFMKKRHXZWVFNB-VXGBXAGGSA-N
MW273.40 g/mol
LogP3.71
Rot. Bonds1

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

4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine (PubChem CID 11936596) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine
PubChem CID11936596
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine
SMILESc1nc(N2CC[C@H]3CCCC[C@@H]3C2)c2ccsc2n1
InChIInChI=1S/C15H19N3S/c1-2-4-12-9-18(7-5-11(12)3-1)14-13-6-8-19-15(13)17-10-16-14/h6,8,10-12H,1-5,7,9H2/t11-,12-/m1/s1
InChIKeyRFMKKRHXZWVFNB-VXGBXAGGSA-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-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 18074911
4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 63390055
(3R)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 9283193
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
CID 35783787
4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
CID 35783789
4-[3-(bromomethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 80679387
1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
CID 63030992
4-(4-pyrrolidin-2-ylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 63256925
4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine
CID 97255565
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine
CID 103325254
2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097789
N-methyl-N-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl)methanesulfonamide
CID 154582771

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine (CID 11936596) is 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine is c1nc(N2CC[C@H]3CCCC[C@@H]3C2)c2ccsc2n1.
What is the InChIKey of 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine?
The InChIKey is RFMKKRHXZWVFNB-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H19N3S/c1-2-4-12-9-18(7-5-11(12)3-1)14-13-6-8-19-15(13)17-10-16-14/h6,8,10-12H,1-5,7,9H2/t11-,12-/m1/s1.
What are the key properties of 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine?
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-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-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 11936596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).