1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea

C27H26ClN7O2S — CID 139559242

About 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 139559242) has the molecular formula C27H26ClN7O2S and a molecular weight of 548.07 g/mol. Its IUPAC name is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea
• PubChem CID: 139559242
• Molecular Formula: C27H26ClN7O2S
• Molecular Weight: 548.07 g/mol
• Exact Mass: 547.16
• IUPAC Name: 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)CO)cc2NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2Cl)cc1
• InChI: InChI=1S/C27H26ClN7O2S/c1-15-4-7-17(8-5-15)35-22(11-21(34-35)27(2,3)13-36)33-26(37)32-20-9-6-16(10-19(20)28)18-12-38-25-23(18)24(29)30-14-31-25/h4-12,14,36H,13H2,1-3H3,(H2,29,30,31)(H2,32,33,37)
• InChIKey: PEIFXYJQEURRBN-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 130.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.07
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 139559242) is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)CO)cc2NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2Cl)cc1.

What is the InChIKey of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

The InChIKey is PEIFXYJQEURRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7O2S/c1-15-4-7-17(8-5-15)35-22(11-21(34-35)27(2,3)13-36)33-26(37)32-20-9-6-16(10-19(20)28)18-12-38-25-23(18)24(29)30-14-31-25/h4-12,14,36H,13H2,1-3H3,(H2,29,30,31)(H2,32,33,37).

What are the key properties of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 548.07 g/mol, XLogP of 6.00, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 139559242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).