1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea

C29H34N6O2 — CID 10300519

About 1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea

1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea (PubChem CID 10300519) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea.

Molecular Properties

• Compound Name: 1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea
• PubChem CID: 10300519
• Molecular Formula: C29H34N6O2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.27
• IUPAC Name: 1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea
• SMILES: CCCCNC(=O)NCC1CC(n2cc(-c3ccccc3OCc3ccccc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H34N6O2/c1-2-3-13-31-29(36)32-16-21-14-22(15-21)35-17-24(26-27(30)33-19-34-28(26)35)23-11-7-8-12-25(23)37-18-20-9-5-4-6-10-20/h4-12,17,19,21-22H,2-3,13-16,18H2,1H3,(H2,30,33,34)(H2,31,32,36)
• InChIKey: NTVMPOVIZOWHHX-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 107.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea?

The IUPAC name of 1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea (CID 10300519) is 1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea.

What is the SMILES notation for 1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea?

The canonical SMILES for 1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea is CCCCNC(=O)NCC1CC(n2cc(-c3ccccc3OCc3ccccc3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea?

The InChIKey is NTVMPOVIZOWHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-2-3-13-31-29(36)32-16-21-14-22(15-21)35-17-24(26-27(30)33-19-34-28(26)35)23-11-7-8-12-25(23)37-18-20-9-5-4-6-10-20/h4-12,17,19,21-22H,2-3,13-16,18H2,1H3,(H2,30,33,34)(H2,31,32,36).

What are the key properties of 1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea?

1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea has a molecular weight of 498.63 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea is sourced from PubChem (CID 10300519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).