1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-en-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C28H34N8O — CID 139559485

About 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-en-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-en-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 139559485) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-en-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-en-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• PubChem CID: 139559485
• Molecular Formula: C28H34N8O
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.29
• IUPAC Name: 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-en-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NC2CC=C(c3cn(C)c4ncnc(N)c34)CC2)cc1
• InChI: InChI=1S/C28H34N8O/c1-17-6-12-20(13-7-17)36-23(14-22(34-36)28(2,3)4)33-27(37)32-19-10-8-18(9-11-19)21-15-35(5)26-24(21)25(29)30-16-31-26/h6-8,12-16,19H,9-11H2,1-5H3,(H2,29,30,31)(H2,32,33,37)
• InChIKey: LEJLRHUCLXSUEZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 115.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-en-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-en-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 139559485) is 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-en-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-en-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-en-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NC2CC=C(c3cn(C)c4ncnc(N)c34)CC2)cc1.

What is the InChIKey of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-en-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The InChIKey is LEJLRHUCLXSUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c1-17-6-12-20(13-7-17)36-23(14-22(34-36)28(2,3)4)33-27(37)32-19-10-8-18(9-11-19)21-15-35(5)26-24(21)25(29)30-16-31-26/h6-8,12-16,19H,9-11H2,1-5H3,(H2,29,30,31)(H2,32,33,37).

What are the key properties of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-en-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-en-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 498.64 g/mol, XLogP of 5.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-en-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 139559485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).