2-[(4R)-5-(1,3-benzoxazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C23H26N6O3S — CID 58154194

IUPAC2-[(4R)-5-(1,3-benzoxazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3C[C@H]4CC3CN4c3nc4ccccc4o3)nc(NC3CCOCC3)c21
InChIInChI=1S/C23H26N6O3S/c30-33-10-7-18-20(33)21(24-14-5-8-31-9-6-14)27-22(25-18)28-12-16-11-15(28)13-29(16)23-26-17-3-1-2-4-19(17)32-23/h1-4,14-16H,5-13H2,(H,24,25,27)/t15?,16-,33?/m1/s1
InChIKeyDFPNKMPBACQDPF-UUUNAHEISA-N
MW466.57 g/mol
LogP2.34
Rot. Bonds4

About 2-[(4R)-5-(1,3-benzoxazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[(4R)-5-(1,3-benzoxazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 58154194) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 2-[(4R)-5-(1,3-benzoxazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4R)-5-(1,3-benzoxazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID58154194
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name2-[(4R)-5-(1,3-benzoxazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3C[C@H]4CC3CN4c3nc4ccccc4o3)nc(NC3CCOCC3)c21
InChIInChI=1S/C23H26N6O3S/c30-33-10-7-18-20(33)21(24-14-5-8-31-9-6-14)27-22(25-18)28-12-16-11-15(28)13-29(16)23-26-17-3-1-2-4-19(17)32-23/h1-4,14-16H,5-13H2,(H,24,25,27)/t15?,16-,33?/m1/s1
InChIKeyDFPNKMPBACQDPF-UUUNAHEISA-N
XLogP2.34
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(4R)-5-(1,3-benzoxazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-5-(1,3-benzoxazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[(4R)-5-(1,3-benzoxazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 58154194) is 2-[(4R)-5-(1,3-benzoxazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(4R)-5-(1,3-benzoxazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(4R)-5-(1,3-benzoxazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3C[C@H]4CC3CN4c3nc4ccccc4o3)nc(NC3CCOCC3)c21.
What is the InChIKey of 2-[(4R)-5-(1,3-benzoxazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is DFPNKMPBACQDPF-UUUNAHEISA-N. The full InChI is InChI=1S/C23H26N6O3S/c30-33-10-7-18-20(33)21(24-14-5-8-31-9-6-14)27-22(25-18)28-12-16-11-15(28)13-29(16)23-26-17-3-1-2-4-19(17)32-23/h1-4,14-16H,5-13H2,(H,24,25,27)/t15?,16-,33?/m1/s1.
What are the key properties of 2-[(4R)-5-(1,3-benzoxazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[(4R)-5-(1,3-benzoxazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 466.57 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-5-(1,3-benzoxazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 58154194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).