3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol

C23H22N4O2 — CID 163376647

About 3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol

3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol (PubChem CID 163376647) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol
• PubChem CID: 163376647
• Molecular Formula: C23H22N4O2
• Molecular Weight: 386.46 g/mol
• Exact Mass: 386.17
• IUPAC Name: 3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol
• SMILES: Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CC(O)C1
• InChI: InChI=1S/C23H22N4O2/c1-14-20(15-7-9-19(10-8-15)29-18-5-3-2-4-6-18)21-22(24)25-13-26-23(21)27(14)16-11-17(28)12-16/h2-10,13,16-17,28H,11-12H2,1H3,(H2,24,25,26)
• InChIKey: BNSIATATOHGDGW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 86.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.46
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol?

The IUPAC name of 3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol (CID 163376647) is 3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol.

What is the SMILES notation for 3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol?

The canonical SMILES for 3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol is Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CC(O)C1.

What is the InChIKey of 3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol?

The InChIKey is BNSIATATOHGDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-14-20(15-7-9-19(10-8-15)29-18-5-3-2-4-6-18)21-22(24)25-13-26-23(21)27(14)16-11-17(28)12-16/h2-10,13,16-17,28H,11-12H2,1H3,(H2,24,25,26).

What are the key properties of 3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol?

3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol has a molecular weight of 386.46 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol is sourced from PubChem (CID 163376647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).