1-(2-fluoro-6-pyrrolidin-1-ylphenyl)-3-[3-[1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl]urea

C29H33FN8O2 — CID 67034280

About 1-(2-fluoro-6-pyrrolidin-1-ylphenyl)-3-[3-[1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl]urea

1-(2-fluoro-6-pyrrolidin-1-ylphenyl)-3-[3-[1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl]urea (PubChem CID 67034280) has the molecular formula C29H33FN8O2 and a molecular weight of 544.64 g/mol. Its IUPAC name is 1-(2-fluoro-6-pyrrolidin-1-ylphenyl)-3-[3-[1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-fluoro-6-pyrrolidin-1-ylphenyl)-3-[3-[1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl]urea
• PubChem CID: 67034280
• Molecular Formula: C29H33FN8O2
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.27
• IUPAC Name: 1-(2-fluoro-6-pyrrolidin-1-ylphenyl)-3-[3-[1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl]urea
• SMILES: O=C(Nc1cccc(C2CN(c3ncnc4[nH]ccc34)CCN2CCO)c1)Nc1c(F)cccc1N1CCCC1
• InChI: InChI=1S/C29H33FN8O2/c30-23-7-4-8-24(36-11-1-2-12-36)26(23)35-29(40)34-21-6-3-5-20(17-21)25-18-38(14-13-37(25)15-16-39)28-22-9-10-31-27(22)32-19-33-28/h3-10,17,19,25,39H,1-2,11-16,18H2,(H,31,32,33)(H2,34,35,40)
• InChIKey: ZJSNZHATZAWKIQ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 112.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(2-fluoro-6-pyrrolidin-1-ylphenyl)-3-[3-[1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl]urea (CID 67034280) is 1-(2-fluoro-6-pyrrolidin-1-ylphenyl)-3-[3-[1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(2-fluoro-6-pyrrolidin-1-ylphenyl)-3-[3-[1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl]urea?

The canonical SMILES for 1-(2-fluoro-6-pyrrolidin-1-ylphenyl)-3-[3-[1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl]urea is O=C(Nc1cccc(C2CN(c3ncnc4[nH]ccc34)CCN2CCO)c1)Nc1c(F)cccc1N1CCCC1.

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

The InChIKey is ZJSNZHATZAWKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O2/c30-23-7-4-8-24(36-11-1-2-12-36)26(23)35-29(40)34-21-6-3-5-20(17-21)25-18-38(14-13-37(25)15-16-39)28-22-9-10-31-27(22)32-19-33-28/h3-10,17,19,25,39H,1-2,11-16,18H2,(H,31,32,33)(H2,34,35,40).

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

1-(2-fluoro-6-pyrrolidin-1-ylphenyl)-3-[3-[1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl]urea has a molecular weight of 544.64 g/mol, XLogP of 4.20, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoro-6-pyrrolidin-1-ylphenyl)-3-[3-[1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl]urea is sourced from PubChem (CID 67034280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).