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

C31H37N7O3 — CID 67237458

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

1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 67237458) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-(2-morpholin-4-ylethyl)urea
• PubChem CID: 67237458
• Molecular Formula: C31H37N7O3
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.30
• IUPAC Name: 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-(2-morpholin-4-ylethyl)urea
• SMILES: Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CNC(=O)NCCN2CCOCC2)C1
• InChI: InChI=1S/C31H37N7O3/c32-29-28-27(24-7-4-8-26(17-24)41-20-22-5-2-1-3-6-22)19-38(30(28)36-21-35-29)25-15-23(16-25)18-34-31(39)33-9-10-37-11-13-40-14-12-37/h1-8,17,19,21,23,25H,9-16,18,20H2,(H2,32,35,36)(H2,33,34,39)
• InChIKey: KDJUOUXKVYJHEQ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 119.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-(2-morpholin-4-ylethyl)urea (CID 67237458) is 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-(2-morpholin-4-ylethyl)urea.

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

The canonical SMILES for 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-(2-morpholin-4-ylethyl)urea is Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CNC(=O)NCCN2CCOCC2)C1.

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

The InChIKey is KDJUOUXKVYJHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3/c32-29-28-27(24-7-4-8-26(17-24)41-20-22-5-2-1-3-6-22)19-38(30(28)36-21-35-29)25-15-23(16-25)18-34-31(39)33-9-10-37-11-13-40-14-12-37/h1-8,17,19,21,23,25H,9-16,18,20H2,(H2,32,35,36)(H2,33,34,39).

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

1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 555.68 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 67237458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).