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]-3-(1,3,5-trimethylpyrazol-4-yl)butan-1-one

C27H36N8O3S — CID 58154238

About 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]-3-(1,3,5-trimethylpyrazol-4-yl)butan-1-one

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]-3-(1,3,5-trimethylpyrazol-4-yl)butan-1-one (PubChem CID 58154238) has the molecular formula C27H36N8O3S and a molecular weight of 552.71 g/mol. Its IUPAC name is 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]-3-(1,3,5-trimethylpyrazol-4-yl)butan-1-one.

Molecular Properties

• Compound Name: 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]-3-(1,3,5-trimethylpyrazol-4-yl)butan-1-one
• PubChem CID: 58154238
• Molecular Formula: C27H36N8O3S
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.26
• IUPAC Name: 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]-3-(1,3,5-trimethylpyrazol-4-yl)butan-1-one
• SMILES: Cc1nn(C)c(C)c1C(C)CC(=O)c1cn2c(n1)CN(c1nc3c(c(NC4CCOCC4)n1)S(=O)CC3)CC2
• InChI: InChI=1S/C27H36N8O3S/c1-16(24-17(2)32-33(4)18(24)3)13-22(36)21-14-34-8-9-35(15-23(34)29-21)27-30-20-7-12-39(37)25(20)26(31-27)28-19-5-10-38-11-6-19/h14,16,19H,5-13,15H2,1-4H3,(H,28,30,31)
• InChIKey: OLWXHXOKWUQEIO-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 120.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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]-3-(1,3,5-trimethylpyrazol-4-yl)butan-1-one?

The IUPAC name of 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]-3-(1,3,5-trimethylpyrazol-4-yl)butan-1-one (CID 58154238) is 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]-3-(1,3,5-trimethylpyrazol-4-yl)butan-1-one.

What is the SMILES notation for 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]-3-(1,3,5-trimethylpyrazol-4-yl)butan-1-one?

The canonical SMILES for 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]-3-(1,3,5-trimethylpyrazol-4-yl)butan-1-one is Cc1nn(C)c(C)c1C(C)CC(=O)c1cn2c(n1)CN(c1nc3c(c(NC4CCOCC4)n1)S(=O)CC3)CC2.

What is the InChIKey of 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]-3-(1,3,5-trimethylpyrazol-4-yl)butan-1-one?

The InChIKey is OLWXHXOKWUQEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3S/c1-16(24-17(2)32-33(4)18(24)3)13-22(36)21-14-34-8-9-35(15-23(34)29-21)27-30-20-7-12-39(37)25(20)26(31-27)28-19-5-10-38-11-6-19/h14,16,19H,5-13,15H2,1-4H3,(H,28,30,31).

What are the key properties of 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]-3-(1,3,5-trimethylpyrazol-4-yl)butan-1-one?

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]-3-(1,3,5-trimethylpyrazol-4-yl)butan-1-one has a molecular weight of 552.71 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-3-(1,3,5-trimethylpyrazol-4-yl)butan-1-one is sourced from PubChem (CID 58154238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).