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

C27H28N6O — CID 51001094

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

1-(2-cyclopropylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 51001094) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-(2-cyclopropylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-cyclopropylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
• PubChem CID: 51001094
• Molecular Formula: C27H28N6O
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.23
• IUPAC Name: 1-(2-cyclopropylphenyl)-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)Nc1ccccc1C1CC1
• InChI: InChI=1S/C27H28N6O/c34-27(32-24-9-2-1-8-22(24)18-10-11-18)31-21-7-3-5-19(15-21)20-6-4-14-33(16-20)26-23-12-13-28-25(23)29-17-30-26/h1-3,5,7-9,12-13,15,17-18,20H,4,6,10-11,14,16H2,(H,28,29,30)(H2,31,32,34)
• InChIKey: NBNDVBQFGRHWMJ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(2-cyclopropylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 51001094) is 1-(2-cyclopropylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

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

The canonical SMILES for 1-(2-cyclopropylphenyl)-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)Nc1ccccc1C1CC1.

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

The InChIKey is NBNDVBQFGRHWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c34-27(32-24-9-2-1-8-22(24)18-10-11-18)31-21-7-3-5-19(15-21)20-6-4-14-33(16-20)26-23-12-13-28-25(23)29-17-30-26/h1-3,5,7-9,12-13,15,17-18,20H,4,6,10-11,14,16H2,(H,28,29,30)(H2,31,32,34).

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

1-(2-cyclopropylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 452.56 g/mol, XLogP of 5.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyclopropylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 51001094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).