N-[[4-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

C28H37FN8O2 — CID 122639161

About N-[[4-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

N-[[4-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 122639161) has the molecular formula C28H37FN8O2 and a molecular weight of 536.66 g/mol. Its IUPAC name is N-[[4-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
• PubChem CID: 122639161
• Molecular Formula: C28H37FN8O2
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.30
• IUPAC Name: N-[[4-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
• SMILES: Cc1cc(-c2ccnc(Nc3cnn(C4CCN(C)CC4F)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
• InChI: InChI=1S/C28H37FN8O2/c1-18(2)39-23-15-36(16-23)28(38)31-12-21-6-5-20(11-19(21)3)25-7-9-30-27(34-25)33-22-13-32-37(14-22)26-8-10-35(4)17-24(26)29/h5-7,9,11,13-14,18,23-24,26H,8,10,12,15-17H2,1-4H3,(H,31,38)(H,30,33,34)
• InChIKey: DCJQAEGTTVCTFJ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The IUPAC name of N-[[4-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 122639161) is N-[[4-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.

What is the SMILES notation for N-[[4-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The canonical SMILES for N-[[4-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is Cc1cc(-c2ccnc(Nc3cnn(C4CCN(C)CC4F)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1.

What is the InChIKey of N-[[4-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The InChIKey is DCJQAEGTTVCTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN8O2/c1-18(2)39-23-15-36(16-23)28(38)31-12-21-6-5-20(11-19(21)3)25-7-9-30-27(34-25)33-22-13-32-37(14-22)26-8-10-35(4)17-24(26)29/h5-7,9,11,13-14,18,23-24,26H,8,10,12,15-17H2,1-4H3,(H,31,38)(H,30,33,34).

What are the key properties of N-[[4-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

N-[[4-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 536.66 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[[1-(3-fluoro-1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 122639161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).