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-(4-methylphenyl)-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-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

C93H115N21O9S4 — CID 158137964

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-(4-methylphenyl)-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-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-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;2-[(4R)-5-(4-methylphenyl)-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-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (PubChem CID 158137964) has the molecular formula C93H115N21O9S4 and a molecular weight of 1799.35 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;2-[(4R)-5-(4-methylphenyl)-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-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-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;2-[(4R)-5-(4-methylphenyl)-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-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
• PubChem CID: 158137964
• Molecular Formula: C93H115N21O9S4
• Molecular Weight: 1799.35 g/mol
• Exact Mass: 1797.81
• 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;2-[(4R)-5-(4-methylphenyl)-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-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
• SMILES: Cc1ccc(N2CC3CC[C@H](C2)N3c2nc3c(c(NC4(CO)CC4)n2)S(=O)CC3)cc1.Cc1ccc(N2CC3CC[C@H](C2)N3c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)cc1.Cc1ccc(N2CC3C[C@@H]2CN3c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)cc1.O=S1CCc2nc(N3C[C@H]4CC3CN4c3nc4ccccc4o3)nc(NC3CCOCC3)c21
• InChI: InChI=1S/C24H31N5O2S.C23H26N6O3S.2C23H29N5O2S/c1-16-2-4-18(5-3-16)28-14-19-6-7-20(15-28)29(19)24-26-21-10-13-32(30)22(21)23(27-24)25-17-8-11-31-12-9-17;30-33-10-7-18-20(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;1-15-2-4-17(5-3-15)27-13-19-12-18(27)14-28(19)23-25-20-8-11-31(29)21(20)22(26-23)24-16-6-9-30-10-7-16;1-15-2-4-16(5-3-15)27-12-17-6-7-18(13-27)28(17)22-24-19-8-11-31(30)20(19)21(25-22)26-23(14-29)9-10-23/h2-5,17,19-20H,6-15H2,1H3,(H,25,26,27);1-4,14-16H,5-13H2,(H,24,25,27);2-5,16,18-19H,6-14H2,1H3,(H,24,25,26);2-5,17-18,29H,6-14H2,1H3,(H,24,25,26)/t19-,20?,32?;15?,16-,33?;18-,19?,31?;17-,18?,31?/m1111/s1
• InChIKey: FTOUREVCCBWGCD-IXKUMRCPSA-N
• XLogP: 9.99
• TPSA: 319.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.35
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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;2-[(4R)-5-(4-methylphenyl)-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-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-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;2-[(4R)-5-(4-methylphenyl)-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-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (CID 158137964) 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;2-[(4R)-5-(4-methylphenyl)-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-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-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;2-[(4R)-5-(4-methylphenyl)-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-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-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;2-[(4R)-5-(4-methylphenyl)-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-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is Cc1ccc(N2CC3CC[C@H](C2)N3c2nc3c(c(NC4(CO)CC4)n2)S(=O)CC3)cc1.Cc1ccc(N2CC3CC[C@H](C2)N3c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)cc1.Cc1ccc(N2CC3C[C@@H]2CN3c2nc3c(c(NC4CCOCC4)n2)S(=O)CC3)cc1.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;2-[(4R)-5-(4-methylphenyl)-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-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

The InChIKey is FTOUREVCCBWGCD-IXKUMRCPSA-N. The full InChI is InChI=1S/C24H31N5O2S.C23H26N6O3S.2C23H29N5O2S/c1-16-2-4-18(5-3-16)28-14-19-6-7-20(15-28)29(19)24-26-21-10-13-32(30)22(21)23(27-24)25-17-8-11-31-12-9-17;30-33-10-7-18-20(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;1-15-2-4-17(5-3-15)27-13-19-12-18(27)14-28(19)23-25-20-8-11-31(29)21(20)22(26-23)24-16-6-9-30-10-7-16;1-15-2-4-16(5-3-15)27-12-17-6-7-18(13-27)28(17)22-24-19-8-11-31(30)20(19)21(25-22)26-23(14-29)9-10-23/h2-5,17,19-20H,6-15H2,1H3,(H,25,26,27);1-4,14-16H,5-13H2,(H,24,25,27);2-5,16,18-19H,6-14H2,1H3,(H,24,25,26);2-5,17-18,29H,6-14H2,1H3,(H,24,25,26)/t19-,20?,32?;15?,16-,33?;18-,19?,31?;17-,18?,31?/m1111/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-(4-methylphenyl)-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-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-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;2-[(4R)-5-(4-methylphenyl)-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-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol has a molecular weight of 1799.35 g/mol, XLogP of 9.99, 17 rotatable bonds, 5 hydrogen bond donors, and 30 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;2-[(4R)-5-(4-methylphenyl)-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-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;[1-[[2-[(5R)-3-(4-methylphenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is sourced from PubChem (CID 158137964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).