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

C27H30N6O2 — CID 67986366

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

1-[2-(2-hydroxypropan-2-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 67986366) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-[2-(2-hydroxypropan-2-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(2-hydroxypropan-2-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
• PubChem CID: 67986366
• Molecular Formula: C27H30N6O2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.24
• IUPAC Name: 1-[2-(2-hydroxypropan-2-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
• SMILES: CC(C)(O)c1ccccc1NC(=O)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
• InChI: InChI=1S/C27H30N6O2/c1-27(2,35)22-10-3-4-11-23(22)32-26(34)31-20-9-5-7-18(15-20)19-8-6-14-33(16-19)25-21-12-13-28-24(21)29-17-30-25/h3-5,7,9-13,15,17,19,35H,6,8,14,16H2,1-2H3,(H,28,29,30)(H2,31,32,34)
• InChIKey: JOGWHBMJNFJLCO-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 106.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-(2-hydroxypropan-2-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 67986366) is 1-[2-(2-hydroxypropan-2-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

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

The canonical SMILES for 1-[2-(2-hydroxypropan-2-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is CC(C)(O)c1ccccc1NC(=O)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1.

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

The InChIKey is JOGWHBMJNFJLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-27(2,35)22-10-3-4-11-23(22)32-26(34)31-20-9-5-7-18(15-20)19-8-6-14-33(16-19)25-21-12-13-28-24(21)29-17-30-25/h3-5,7,9-13,15,17,19,35H,6,8,14,16H2,1-2H3,(H,28,29,30)(H2,31,32,34).

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

1-[2-(2-hydroxypropan-2-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 470.58 g/mol, XLogP of 5.21, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-hydroxypropan-2-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 67986366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).