1-[2-fluoro-6-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea

C28H28FN7O2 — CID 51001255

About 1-[2-fluoro-6-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea

1-[2-fluoro-6-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 51001255) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 1-[2-fluoro-6-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-6-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
• PubChem CID: 51001255
• Molecular Formula: C28H28FN7O2
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.23
• IUPAC Name: 1-[2-fluoro-6-(2-oxopyrrolidin-1-yl)phenyl]-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)Nc1c(F)cccc1N1CCCC1=O
• InChI: InChI=1S/C28H28FN7O2/c29-22-8-2-9-23(36-14-4-10-24(36)37)25(22)34-28(38)33-20-7-1-5-18(15-20)19-6-3-13-35(16-19)27-21-11-12-30-26(21)31-17-32-27/h1-2,5,7-9,11-12,15,17,19H,3-4,6,10,13-14,16H2,(H,30,31,32)(H2,33,34,38)
• InChIKey: OERSIVNBTDTTDV-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?

The IUPAC name of 1-[2-fluoro-6-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 51001255) is 1-[2-fluoro-6-(2-oxopyrrolidin-1-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-fluoro-6-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?

The canonical SMILES for 1-[2-fluoro-6-(2-oxopyrrolidin-1-yl)phenyl]-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)Nc1c(F)cccc1N1CCCC1=O.

What is the InChIKey of 1-[2-fluoro-6-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?

The InChIKey is OERSIVNBTDTTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2/c29-22-8-2-9-23(36-14-4-10-24(36)37)25(22)34-28(38)33-20-7-1-5-18(15-20)19-6-3-13-35(16-19)27-21-11-12-30-26(21)31-17-32-27/h1-2,5,7-9,11-12,15,17,19H,3-4,6,10,13-14,16H2,(H,30,31,32)(H2,33,34,38).

What are the key properties of 1-[2-fluoro-6-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?

1-[2-fluoro-6-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 513.58 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-6-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 51001255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).