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-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane

C34H44ClN9O5S2 — CID 160869766

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-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane

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-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane (PubChem CID 160869766) has the molecular formula C34H44ClN9O5S2 and a molecular weight of 758.37 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;2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane.

Molecular Properties

• Compound Name: 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-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane
• PubChem CID: 160869766
• Molecular Formula: C34H44ClN9O5S2
• Molecular Weight: 758.37 g/mol
• Exact Mass: 757.26
• IUPAC Name: 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-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane
• SMILES: C.O=S1CCc2nc(Cl)nc(NC3CCOCC3)c21.O=S1CCc2nc(N3CCN(c4nc5ccccc5o4)CC3)nc(NC3CCOCC3)c21
• InChI: InChI=1S/C22H26N6O3S.C11H14ClN3O2S.CH4/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;12-11-14-8-3-6-18(16)9(8)10(15-11)13-7-1-4-17-5-2-7;/h1-4,15H,5-14H2,(H,23,24,26);7H,1-6H2,(H,13,14,15);1H4
• InChIKey: SLPJXTSKCVECKJ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 160.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.37
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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;2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane?

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;2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane (CID 160869766) 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;2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane.

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;2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane?

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;2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane is C.O=S1CCc2nc(Cl)nc(NC3CCOCC3)c21.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;2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane?

The InChIKey is SLPJXTSKCVECKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S.C11H14ClN3O2S.CH4/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;12-11-14-8-3-6-18(16)9(8)10(15-11)13-7-1-4-17-5-2-7;/h1-4,15H,5-14H2,(H,23,24,26);7H,1-6H2,(H,13,14,15);1H4.

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-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane?

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-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane has a molecular weight of 758.37 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 14 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;2-chloro-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane is sourced from PubChem (CID 160869766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).