(4aR)-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-4a-iodo-5-oxo-7,7a-dihydro-6H-thieno[3,2-d]pyrimidin-4-amine

C23H22FIN6O2S — CID 70227188

IUPAC(4aR)-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-4a-iodo-5-oxo-7,7a-dihydro-6H-thieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCC2N=C(N3CCN(c4nc5ccccc5o4)CC3)N=C(Nc3cccc(F)c3)[C@]21I
InChIInChI=1S/C23H22FIN6O2S/c24-15-4-3-5-16(14-15)26-20-23(25)19(8-13-34(23)32)28-21(29-20)30-9-11-31(12-10-30)22-27-17-6-1-2-7-18(17)33-22/h1-7,14,19H,8-13H2,(H,26,28,29)/t19?,23-,34?/m0/s1
InChIKeyXZVQHVQXFHTLPY-WBPYCZFRSA-N
MW592.44 g/mol
LogP3.62
Rot. Bonds2

About (4aR)-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-4a-iodo-5-oxo-7,7a-dihydro-6H-thieno[3,2-d]pyrimidin-4-amine

(4aR)-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-4a-iodo-5-oxo-7,7a-dihydro-6H-thieno[3,2-d]pyrimidin-4-amine (PubChem CID 70227188) has the molecular formula C23H22FIN6O2S and a molecular weight of 592.44 g/mol. Its IUPAC name is (4aR)-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-4a-iodo-5-oxo-7,7a-dihydro-6H-thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(4aR)-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-4a-iodo-5-oxo-7,7a-dihydro-6H-thieno[3,2-d]pyrimidin-4-amine
PubChem CID70227188
Molecular FormulaC23H22FIN6O2S
Molecular Weight592.44 g/mol
Exact Mass592.06
IUPAC Name(4aR)-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-4a-iodo-5-oxo-7,7a-dihydro-6H-thieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCC2N=C(N3CCN(c4nc5ccccc5o4)CC3)N=C(Nc3cccc(F)c3)[C@]21I
InChIInChI=1S/C23H22FIN6O2S/c24-15-4-3-5-16(14-15)26-20-23(25)19(8-13-34(23)32)28-21(29-20)30-9-11-31(12-10-30)22-27-17-6-1-2-7-18(17)33-22/h1-7,14,19H,8-13H2,(H,26,28,29)/t19?,23-,34?/m0/s1
InChIKeyXZVQHVQXFHTLPY-WBPYCZFRSA-N
XLogP3.62
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR)-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-4a-iodo-5-oxo-7,7a-dihydro-6H-thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of (4aR)-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-4a-iodo-5-oxo-7,7a-dihydro-6H-thieno[3,2-d]pyrimidin-4-amine (CID 70227188) is (4aR)-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-4a-iodo-5-oxo-7,7a-dihydro-6H-thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for (4aR)-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-4a-iodo-5-oxo-7,7a-dihydro-6H-thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for (4aR)-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-4a-iodo-5-oxo-7,7a-dihydro-6H-thieno[3,2-d]pyrimidin-4-amine is O=S1CCC2N=C(N3CCN(c4nc5ccccc5o4)CC3)N=C(Nc3cccc(F)c3)[C@]21I.
What is the InChIKey of (4aR)-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-4a-iodo-5-oxo-7,7a-dihydro-6H-thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is XZVQHVQXFHTLPY-WBPYCZFRSA-N. The full InChI is InChI=1S/C23H22FIN6O2S/c24-15-4-3-5-16(14-15)26-20-23(25)19(8-13-34(23)32)28-21(29-20)30-9-11-31(12-10-30)22-27-17-6-1-2-7-18(17)33-22/h1-7,14,19H,8-13H2,(H,26,28,29)/t19?,23-,34?/m0/s1.
What are the key properties of (4aR)-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-4a-iodo-5-oxo-7,7a-dihydro-6H-thieno[3,2-d]pyrimidin-4-amine?
(4aR)-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-4a-iodo-5-oxo-7,7a-dihydro-6H-thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 592.44 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(3-fluorophenyl)-4a-iodo-5-oxo-7,7a-dihydro-6H-thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 70227188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).