2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C36H31ClF2N10O3S2 — CID 159402640

About 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 159402640) has the molecular formula C36H31ClF2N10O3S2 and a molecular weight of 789.29 g/mol. Its IUPAC name is 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 159402640
• Molecular Formula: C36H31ClF2N10O3S2
• Molecular Weight: 789.29 g/mol
• Exact Mass: 788.17
• IUPAC Name: 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• SMILES: O=S1CCc2nc(Cl)nc(Nc3cccc(F)c3)c21.O=S1CCc2nc(N3CCC(c4nc(-c5ccncc5)no4)CC3)nc(Nc3cccc(F)c3)c21
• InChI: InChI=1S/C24H22FN7O2S.C12H9ClFN3OS/c25-17-2-1-3-18(14-17)27-22-20-19(8-13-35(20)33)28-24(30-22)32-11-6-16(7-12-32)23-29-21(31-34-23)15-4-9-26-10-5-15;13-12-16-9-4-5-19(18)10(9)11(17-12)15-8-3-1-2-7(14)6-8/h1-5,9-10,14,16H,6-8,11-13H2,(H,27,28,30);1-3,6H,4-5H2,(H,15,16,17)
• InChIKey: LNNSYQKMVOQLHP-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 164.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.29
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 159402640) is 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(Cl)nc(Nc3cccc(F)c3)c21.O=S1CCc2nc(N3CCC(c4nc(-c5ccncc5)no4)CC3)nc(Nc3cccc(F)c3)c21.

What is the InChIKey of 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The InChIKey is LNNSYQKMVOQLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2S.C12H9ClFN3OS/c25-17-2-1-3-18(14-17)27-22-20-19(8-13-35(20)33)28-24(30-22)32-11-6-16(7-12-32)23-29-21(31-34-23)15-4-9-26-10-5-15;13-12-16-9-4-5-19(18)10(9)11(17-12)15-8-3-1-2-7(14)6-8/h1-5,9-10,14,16H,6-8,11-13H2,(H,27,28,30);1-3,6H,4-5H2,(H,15,16,17).

What are the key properties of 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 789.29 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 159402640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).