3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea

C29H30FN7O — CID 21113113

About 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea

3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea (PubChem CID 21113113) has the molecular formula C29H30FN7O and a molecular weight of 511.61 g/mol. Its IUPAC name is 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea.

Molecular Properties

• Compound Name: 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea
• PubChem CID: 21113113
• Molecular Formula: C29H30FN7O
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.25
• IUPAC Name: 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea
• SMILES: Cc1ccccc1N(C(=O)Nc1ccc(C(F)NC2CCN(C)C2)cc1)c1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C29H30FN7O/c1-20-6-3-4-8-26(20)37(28-32-16-13-25(35-28)22-7-5-15-31-18-22)29(38)34-23-11-9-21(10-12-23)27(30)33-24-14-17-36(2)19-24/h3-13,15-16,18,24,27,33H,14,17,19H2,1-2H3,(H,34,38)
• InChIKey: GOBUKYLLKMVXSZ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea?

The IUPAC name of 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea (CID 21113113) is 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea.

What is the SMILES notation for 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea?

The canonical SMILES for 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea is Cc1ccccc1N(C(=O)Nc1ccc(C(F)NC2CCN(C)C2)cc1)c1nccc(-c2cccnc2)n1.

What is the InChIKey of 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea?

The InChIKey is GOBUKYLLKMVXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O/c1-20-6-3-4-8-26(20)37(28-32-16-13-25(35-28)22-7-5-15-31-18-22)29(38)34-23-11-9-21(10-12-23)27(30)33-24-14-17-36(2)19-24/h3-13,15-16,18,24,27,33H,14,17,19H2,1-2H3,(H,34,38).

What are the key properties of 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea?

3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea has a molecular weight of 511.61 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[fluoro-[(1-methylpyrrolidin-3-yl)amino]methyl]phenyl]-1-(2-methylphenyl)-1-(4-pyridin-3-ylpyrimidin-2-yl)urea is sourced from PubChem (CID 21113113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).