3-(1,3-dimethylpyrazol-4-yl)-1-[7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]propan-1-one

C25H32N8O3S — CID 58154215

About 3-(1,3-dimethylpyrazol-4-yl)-1-[7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]propan-1-one

3-(1,3-dimethylpyrazol-4-yl)-1-[7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]propan-1-one (PubChem CID 58154215) has the molecular formula C25H32N8O3S and a molecular weight of 524.65 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-1-[7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1,3-dimethylpyrazol-4-yl)-1-[7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]propan-1-one
• PubChem CID: 58154215
• Molecular Formula: C25H32N8O3S
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.23
• IUPAC Name: 3-(1,3-dimethylpyrazol-4-yl)-1-[7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]propan-1-one
• SMILES: Cc1nn(C)cc1CCC(=O)c1cn2c(n1)CN(c1nc3c(c(NC4CCOCC4)n1)S(=O)CC3)CC2
• InChI: InChI=1S/C25H32N8O3S/c1-16-17(13-31(2)30-16)3-4-21(34)20-14-32-8-9-33(15-22(32)27-20)25-28-19-7-12-37(35)23(19)24(29-25)26-18-5-10-36-11-6-18/h13-14,18H,3-12,15H2,1-2H3,(H,26,28,29)
• InChIKey: ONCOBVROVYQWKH-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 120.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-1-[7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]propan-1-one?

The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-1-[7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]propan-1-one (CID 58154215) is 3-(1,3-dimethylpyrazol-4-yl)-1-[7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]propan-1-one.

What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-1-[7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]propan-1-one?

The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-1-[7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]propan-1-one is Cc1nn(C)cc1CCC(=O)c1cn2c(n1)CN(c1nc3c(c(NC4CCOCC4)n1)S(=O)CC3)CC2.

What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-1-[7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]propan-1-one?

The InChIKey is ONCOBVROVYQWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O3S/c1-16-17(13-31(2)30-16)3-4-21(34)20-14-32-8-9-33(15-22(32)27-20)25-28-19-7-12-37(35)23(19)24(29-25)26-18-5-10-36-11-6-18/h13-14,18H,3-12,15H2,1-2H3,(H,26,28,29).

What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-1-[7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]propan-1-one?

3-(1,3-dimethylpyrazol-4-yl)-1-[7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]propan-1-one has a molecular weight of 524.65 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dimethylpyrazol-4-yl)-1-[7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]propan-1-one is sourced from PubChem (CID 58154215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).