2-[4-(4-bromophenyl)piperidin-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

C34H45BrClN7O4S2 — CID 159162076

About 2-[4-(4-bromophenyl)piperidin-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-(4-bromophenyl)piperidin-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 159162076) has the molecular formula C34H45BrClN7O4S2 and a molecular weight of 795.27 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)piperidin-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-(4-bromophenyl)piperidin-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: 159162076
• Molecular Formula: C34H45BrClN7O4S2
• Molecular Weight: 795.27 g/mol
• Exact Mass: 793.18
• IUPAC Name: 2-[4-(4-bromophenyl)piperidin-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(N3CCC(c4ccc(Br)cc4)CC3)nc(NC3CCOCC3)c21
• InChI: InChI=1S/C22H27BrN4O2S.C11H14ClN3O2S.CH4/c23-17-3-1-15(2-4-17)16-5-10-27(11-6-16)22-25-19-9-14-30(28)20(19)21(26-22)24-18-7-12-29-13-8-18;12-11-14-8-3-6-18(16)9(8)10(15-11)13-7-1-4-17-5-2-7;/h1-4,16,18H,5-14H2,(H,24,25,26);7H,1-6H2,(H,13,14,15);1H4
• InChIKey: KKPMXJVHOGSTCF-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 131.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.27
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)piperidin-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-(4-bromophenyl)piperidin-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 159162076) is 2-[4-(4-bromophenyl)piperidin-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-(4-bromophenyl)piperidin-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-(4-bromophenyl)piperidin-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(N3CCC(c4ccc(Br)cc4)CC3)nc(NC3CCOCC3)c21.

What is the InChIKey of 2-[4-(4-bromophenyl)piperidin-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 KKPMXJVHOGSTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O2S.C11H14ClN3O2S.CH4/c23-17-3-1-15(2-4-17)16-5-10-27(11-6-16)22-25-19-9-14-30(28)20(19)21(26-22)24-18-7-12-29-13-8-18;12-11-14-8-3-6-18(16)9(8)10(15-11)13-7-1-4-17-5-2-7;/h1-4,16,18H,5-14H2,(H,24,25,26);7H,1-6H2,(H,13,14,15);1H4.

What are the key properties of 2-[4-(4-bromophenyl)piperidin-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-(4-bromophenyl)piperidin-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 795.27 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-bromophenyl)piperidin-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 159162076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).