1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one

C26H27N5O2S — CID 157180402

About 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one

1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one (PubChem CID 157180402) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one.

Molecular Properties

• Compound Name: 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one
• PubChem CID: 157180402
• Molecular Formula: C26H27N5O2S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.19
• IUPAC Name: 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one
• SMILES: Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1C(C)CC(=O)c1cc2c(s1)CCOC2
• InChI: InChI=1S/C26H27N5O2S/c1-16-10-18(22-6-8-27-26(30-22)29-20-13-28-31(3)14-20)4-5-21(16)17(2)11-23(32)25-12-19-15-33-9-7-24(19)34-25/h4-6,8,10,12-14,17H,7,9,11,15H2,1-3H3,(H,27,29,30)
• InChIKey: XKSBYMPBNZASCD-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one?

The IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one (CID 157180402) is 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one.

What is the SMILES notation for 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one?

The canonical SMILES for 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1C(C)CC(=O)c1cc2c(s1)CCOC2.

What is the InChIKey of 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one?

The InChIKey is XKSBYMPBNZASCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-16-10-18(22-6-8-27-26(30-22)29-20-13-28-31(3)14-20)4-5-21(16)17(2)11-23(32)25-12-19-15-33-9-7-24(19)34-25/h4-6,8,10,12-14,17H,7,9,11,15H2,1-3H3,(H,27,29,30).

What are the key properties of 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one?

1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one has a molecular weight of 473.60 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one is sourced from PubChem (CID 157180402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).