N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thieno[2,3-d]pyrimidin-4-amine

C14H18N4S — CID 94181560

IUPACN-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thieno[2,3-d]pyrimidin-4-amine
SMILESc1nc(N[C@@H]2CCN3CCCC[C@H]23)c2ccsc2n1
InChIInChI=1S/C14H18N4S/c1-2-6-18-7-4-11(12(18)3-1)17-13-10-5-8-19-14(10)16-9-15-13/h5,8-9,11-12H,1-4,6-7H2,(H,15,16,17)/t11-,12-/m1/s1
InChIKeyVPYOQVZCKRQYCW-VXGBXAGGSA-N
MW274.39 g/mol
LogP2.73
Rot. Bonds2

About N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thieno[2,3-d]pyrimidin-4-amine

N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 94181560) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID94181560
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC NameN-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thieno[2,3-d]pyrimidin-4-amine
SMILESc1nc(N[C@@H]2CCN3CCCC[C@H]23)c2ccsc2n1
InChIInChI=1S/C14H18N4S/c1-2-6-18-7-4-11(12(18)3-1)17-13-10-5-8-19-14(10)16-9-15-13/h5,8-9,11-12H,1-4,6-7H2,(H,15,16,17)/t11-,12-/m1/s1
InChIKeyVPYOQVZCKRQYCW-VXGBXAGGSA-N
XLogP2.73
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thieno[2,3-d]pyrimidin-4-amine (CID 94181560) is N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thieno[2,3-d]pyrimidin-4-amine is c1nc(N[C@@H]2CCN3CCCC[C@H]23)c2ccsc2n1.
What is the InChIKey of N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is VPYOQVZCKRQYCW-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H18N4S/c1-2-6-18-7-4-11(12(18)3-1)17-13-10-5-8-19-14(10)16-9-15-13/h5,8-9,11-12H,1-4,6-7H2,(H,15,16,17)/t11-,12-/m1/s1.
What are the key properties of N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thieno[2,3-d]pyrimidin-4-amine?
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 274.39 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 94181560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).