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

C33H40ClN9O5S2 — CID 160959459

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

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 (PubChem CID 160959459) has the molecular formula C33H40ClN9O5S2 and a molecular weight of 742.33 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.

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
• PubChem CID: 160959459
• Molecular Formula: C33H40ClN9O5S2
• Molecular Weight: 742.33 g/mol
• Exact Mass: 741.23
• 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
• SMILES: O=S1CCc2nc(Cl)nc(NC3CCOCC3)c21.O=S1CCc2nc(N3CCN(c4nc5ccccc5o4)CC3)nc(NC3CCOCC3)c21
• InChI: InChI=1S/C22H26N6O3S.C11H14ClN3O2S/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)
• InChIKey: SWVAUCGQEUILNQ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 160.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.33
LogP ≤ 5	3.58
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?

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 (CID 160959459) 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.

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?

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 is 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?

The InChIKey is SWVAUCGQEUILNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S.C11H14ClN3O2S/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).

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?

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 has a molecular weight of 742.33 g/mol, XLogP of 3.58, 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 is sourced from PubChem (CID 160959459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).