1-[3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea

C21H22FN7O — CID 146523307

About 1-[3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea

1-[3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea (PubChem CID 146523307) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-[3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea
• PubChem CID: 146523307
• Molecular Formula: C21H22FN7O
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.19
• IUPAC Name: 1-[3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea
• SMILES: CNC(=O)NC1CCCC(n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
• InChI: InChI=1S/C21H22FN7O/c1-23-21(30)27-14-3-2-4-15(8-14)29-6-5-12-9-24-19(28-20(12)29)17-11-26-18-16(17)7-13(22)10-25-18/h5-7,9-11,14-15H,2-4,8H2,1H3,(H,25,26)(H2,23,27,30)
• InChIKey: NOPHIFWYKBIRTM-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea?

The IUPAC name of 1-[3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea (CID 146523307) is 1-[3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea.

What is the SMILES notation for 1-[3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea?

The canonical SMILES for 1-[3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea is CNC(=O)NC1CCCC(n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1.

What is the InChIKey of 1-[3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea?

The InChIKey is NOPHIFWYKBIRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-23-21(30)27-14-3-2-4-15(8-14)29-6-5-12-9-24-19(28-20(12)29)17-11-26-18-16(17)7-13(22)10-25-18/h5-7,9-11,14-15H,2-4,8H2,1H3,(H,25,26)(H2,23,27,30).

What are the key properties of 1-[3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea?

1-[3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea has a molecular weight of 407.45 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea is sourced from PubChem (CID 146523307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).