[2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate

C30H42FN7O2 — CID 67144645

About [2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate

[2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate (PubChem CID 67144645) has the molecular formula C30H42FN7O2 and a molecular weight of 551.71 g/mol. Its IUPAC name is [2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate
• PubChem CID: 67144645
• Molecular Formula: C30H42FN7O2
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.34
• IUPAC Name: [2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate
• SMILES: Cc1ccc(C)n1-c1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)ccc1OC(=O)NC(C)C
• InChI: InChI=1S/C30H42FN7O2/c1-18(2)33-28(39)40-25-13-12-21(14-24(25)38-19(3)10-11-20(38)4)35-27-32-17-23(31)26(36-27)34-22-15-29(5,6)37(9)30(7,8)16-22/h10-14,17-18,22H,15-16H2,1-9H3,(H,33,39)(H2,32,34,35,36)
• InChIKey: KRJDZLDXZLUSOK-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 96.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate?

The IUPAC name of [2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate (CID 67144645) is [2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate?

The canonical SMILES for [2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate is Cc1ccc(C)n1-c1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)ccc1OC(=O)NC(C)C.

What is the InChIKey of [2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate?

The InChIKey is KRJDZLDXZLUSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN7O2/c1-18(2)33-28(39)40-25-13-12-21(14-24(25)38-19(3)10-11-20(38)4)35-27-32-17-23(31)26(36-27)34-22-15-29(5,6)37(9)30(7,8)16-22/h10-14,17-18,22H,15-16H2,1-9H3,(H,33,39)(H2,32,34,35,36).

What are the key properties of [2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate?

[2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate has a molecular weight of 551.71 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 67144645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).