3-methyl-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-pyridin-4-ylbutan-1-one

C27H33N7O3S — CID 58154189

About 3-methyl-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-pyridin-4-ylbutan-1-one

3-methyl-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-pyridin-4-ylbutan-1-one (PubChem CID 58154189) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is 3-methyl-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-pyridin-4-ylbutan-1-one.

Molecular Properties

• Compound Name: 3-methyl-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-pyridin-4-ylbutan-1-one
• PubChem CID: 58154189
• Molecular Formula: C27H33N7O3S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.24
• IUPAC Name: 3-methyl-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-pyridin-4-ylbutan-1-one
• SMILES: CC(C)(CC(=O)c1cn2c(n1)CN(c1nc3c(c(NC4CCOCC4)n1)S(=O)CC3)CC2)c1ccncc1
• InChI: InChI=1S/C27H33N7O3S/c1-27(2,18-3-8-28-9-4-18)15-22(35)21-16-33-10-11-34(17-23(33)30-21)26-31-20-7-14-38(36)24(20)25(32-26)29-19-5-12-37-13-6-19/h3-4,8-9,16,19H,5-7,10-15,17H2,1-2H3,(H,29,31,32)
• InChIKey: DZQKXTSSLFKKFW-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-methyl-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-pyridin-4-ylbutan-1-one?

The IUPAC name of 3-methyl-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-pyridin-4-ylbutan-1-one (CID 58154189) is 3-methyl-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-pyridin-4-ylbutan-1-one.

What is the SMILES notation for 3-methyl-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-pyridin-4-ylbutan-1-one?

The canonical SMILES for 3-methyl-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-pyridin-4-ylbutan-1-one is CC(C)(CC(=O)c1cn2c(n1)CN(c1nc3c(c(NC4CCOCC4)n1)S(=O)CC3)CC2)c1ccncc1.

What is the InChIKey of 3-methyl-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-pyridin-4-ylbutan-1-one?

The InChIKey is DZQKXTSSLFKKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3S/c1-27(2,18-3-8-28-9-4-18)15-22(35)21-16-33-10-11-34(17-23(33)30-21)26-31-20-7-14-38(36)24(20)25(32-26)29-19-5-12-37-13-6-19/h3-4,8-9,16,19H,5-7,10-15,17H2,1-2H3,(H,29,31,32).

What are the key properties of 3-methyl-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-pyridin-4-ylbutan-1-one?

3-methyl-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-pyridin-4-ylbutan-1-one has a molecular weight of 535.67 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-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-pyridin-4-ylbutan-1-one is sourced from PubChem (CID 58154189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).