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;[1-[[2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

C43H52N12O6S2 — CID 123165806

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;[1-[[2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

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;[1-[[2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (PubChem CID 123165806) has the molecular formula C43H52N12O6S2 and a molecular weight of 897.10 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;[1-[[2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.

Molecular Properties

• Compound Name: 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;[1-[[2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
• PubChem CID: 123165806
• Molecular Formula: C43H52N12O6S2
• Molecular Weight: 897.10 g/mol
• Exact Mass: 896.36
• IUPAC Name: 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;[1-[[2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
• SMILES: C=C(OCC)c1cn2c(n1)CN(c1nc3c(c(NC4(CO)CC4)n1)S(=O)CC3)CC2.O=S1CCc2nc(N3C[C@H]4CC3CN4c3nc4ccccc4o3)nc(NC3CCOCC3)c21
• InChI: InChI=1S/C23H26N6O3S.C20H26N6O3S/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;1-3-29-13(2)15-10-25-7-8-26(11-16(25)21-15)19-22-14-4-9-30(28)17(14)18(23-19)24-20(12-27)5-6-20/h1-4,14-16H,5-13H2,(H,24,25,27);10,27H,2-9,11-12H2,1H3,(H,22,23,24)/t15?,16-,33?;/m1./s1
• InChIKey: VDCOWXBADKLGCT-FCWKROIESA-N
• XLogP: 3.64
• TPSA: 202.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.10
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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;[1-[[2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

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;[1-[[2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (CID 123165806) 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;[1-[[2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.

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;[1-[[2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

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;[1-[[2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is C=C(OCC)c1cn2c(n1)CN(c1nc3c(c(NC4(CO)CC4)n1)S(=O)CC3)CC2.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;[1-[[2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

The InChIKey is VDCOWXBADKLGCT-FCWKROIESA-N. The full InChI is InChI=1S/C23H26N6O3S.C20H26N6O3S/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;1-3-29-13(2)15-10-25-7-8-26(11-16(25)21-15)19-22-14-4-9-30(28)17(14)18(23-19)24-20(12-27)5-6-20/h1-4,14-16H,5-13H2,(H,24,25,27);10,27H,2-9,11-12H2,1H3,(H,22,23,24)/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;[1-[[2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

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;[1-[[2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol has a molecular weight of 897.10 g/mol, XLogP of 3.64, 11 rotatable bonds, 3 hydrogen bond donors, and 18 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;[1-[[2-[2-(1-ethoxyethenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is sourced from PubChem (CID 123165806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).