[5-[[4-[4-amino-7-(1-butylpyrrolidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate

C30H40N8O3 — CID 90158999

About [5-[[4-[4-amino-7-(1-butylpyrrolidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate

[5-[[4-[4-amino-7-(1-butylpyrrolidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 90158999) has the molecular formula C30H40N8O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is [5-[[4-[4-amino-7-(1-butylpyrrolidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-[[4-[4-amino-7-(1-butylpyrrolidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 90158999
• Molecular Formula: C30H40N8O3
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.32
• IUPAC Name: [5-[[4-[4-amino-7-(1-butylpyrrolidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: CCCCN1CCC(n2c(C)c(-c3ccc(OCc4cnnn4COC(=O)C(C)(C)C)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C30H40N8O3/c1-6-7-13-36-14-12-22(16-36)38-20(2)25(26-27(31)32-18-33-28(26)38)21-8-10-24(11-9-21)40-17-23-15-34-35-37(23)19-41-29(39)30(3,4)5/h8-11,15,18,22H,6-7,12-14,16-17,19H2,1-5H3,(H2,31,32,33)
• InChIKey: SFUIARTXWGBLGK-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 126.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[4-amino-7-(1-butylpyrrolidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [5-[[4-[4-amino-7-(1-butylpyrrolidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 90158999) is [5-[[4-[4-amino-7-(1-butylpyrrolidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [5-[[4-[4-amino-7-(1-butylpyrrolidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [5-[[4-[4-amino-7-(1-butylpyrrolidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate is CCCCN1CCC(n2c(C)c(-c3ccc(OCc4cnnn4COC(=O)C(C)(C)C)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of [5-[[4-[4-amino-7-(1-butylpyrrolidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is SFUIARTXWGBLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O3/c1-6-7-13-36-14-12-22(16-36)38-20(2)25(26-27(31)32-18-33-28(26)38)21-8-10-24(11-9-21)40-17-23-15-34-35-37(23)19-41-29(39)30(3,4)5/h8-11,15,18,22H,6-7,12-14,16-17,19H2,1-5H3,(H2,31,32,33).

What are the key properties of [5-[[4-[4-amino-7-(1-butylpyrrolidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?

[5-[[4-[4-amino-7-(1-butylpyrrolidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 560.70 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[4-amino-7-(1-butylpyrrolidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 90158999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).