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]butan-1-one

C26H34N8O3S — CID 58154192

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]butan-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]butan-1-one (PubChem CID 58154192) has the molecular formula C26H34N8O3S and a molecular weight of 538.68 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]butan-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]butan-1-one
• PubChem CID: 58154192
• Molecular Formula: C26H34N8O3S
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.25
• 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]butan-1-one
• SMILES: Cc1nn(C)cc1C(C)CC(=O)c1cn2c(n1)CN(c1nc3c(c(NC4CCOCC4)n1)S(=O)CC3)CC2
• InChI: InChI=1S/C26H34N8O3S/c1-16(19-13-32(3)31-17(19)2)12-22(35)21-14-33-7-8-34(15-23(33)28-21)26-29-20-6-11-38(36)24(20)25(30-26)27-18-4-9-37-10-5-18/h13-14,16,18H,4-12,15H2,1-3H3,(H,27,29,30)
• InChIKey: NHMJVCYWULHOHB-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 120.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	2.37
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]butan-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]butan-1-one (CID 58154192) 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]butan-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]butan-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]butan-1-one is Cc1nn(C)cc1C(C)CC(=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]butan-1-one?

The InChIKey is NHMJVCYWULHOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O3S/c1-16(19-13-32(3)31-17(19)2)12-22(35)21-14-33-7-8-34(15-23(33)28-21)26-29-20-6-11-38(36)24(20)25(30-26)27-18-4-9-37-10-5-18/h13-14,16,18H,4-12,15H2,1-3H3,(H,27,29,30).

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]butan-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]butan-1-one has a molecular weight of 538.68 g/mol, XLogP of 2.37, 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]butan-1-one is sourced from PubChem (CID 58154192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).