1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea

C22H26N6O — CID 67986380

About 1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea

1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 67986380) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
• PubChem CID: 67986380
• Molecular Formula: C22H26N6O
• Molecular Weight: 390.49 g/mol
• Exact Mass: 390.22
• IUPAC Name: 1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
• SMILES: O=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)NC1CCC1
• InChI: InChI=1S/C22H26N6O/c29-22(26-17-6-2-7-17)27-18-8-1-4-15(12-18)16-5-3-11-28(13-16)21-19-9-10-23-20(19)24-14-25-21/h1,4,8-10,12,14,16-17H,2-3,5-7,11,13H2,(H,23,24,25)(H2,26,27,29)
• InChIKey: TXVRFHCNQOXUBY-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.49
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?

The IUPAC name of 1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 67986380) is 1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

What is the SMILES notation for 1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?

The canonical SMILES for 1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is O=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)NC1CCC1.

What is the InChIKey of 1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?

The InChIKey is TXVRFHCNQOXUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c29-22(26-17-6-2-7-17)27-18-8-1-4-15(12-18)16-5-3-11-28(13-16)21-19-9-10-23-20(19)24-14-25-21/h1,4,8-10,12,14,16-17H,2-3,5-7,11,13H2,(H,23,24,25)(H2,26,27,29).

What are the key properties of 1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?

1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 390.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 67986380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).