2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C22H26N6O3S — CID 46893742

IUPAC2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCN(c4nc5ccccc5o4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H26N6O3S/c29-32-14-7-17-19(32)20(23-15-5-12-30-13-6-15)26-21(24-17)27-8-10-28(11-9-27)22-25-16-3-1-2-4-18(16)31-22/h1-4,15H,5-14H2,(H,23,24,26)
InChIKeyACAJIPFKECIIFT-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.20
Rot. Bonds4

About 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 46893742) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID46893742
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCN(c4nc5ccccc5o4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H26N6O3S/c29-32-14-7-17-19(32)20(23-15-5-12-30-13-6-15)26-21(24-17)27-8-10-28(11-9-27)22-25-16-3-1-2-4-18(16)31-22/h1-4,15H,5-14H2,(H,23,24,26)
InChIKeyACAJIPFKECIIFT-UHFFFAOYSA-N
XLogP2.20
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 46893742) is 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CCN(c4nc5ccccc5o4)CC3)nc(NC3CCOCC3)c21.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is ACAJIPFKECIIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c29-32-14-7-17-19(32)20(23-15-5-12-30-13-6-15)26-21(24-17)27-8-10-28(11-9-27)22-25-16-3-1-2-4-18(16)31-22/h1-4,15H,5-14H2,(H,23,24,26).
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 454.56 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 46893742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).