1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid

C20H23ClFN7O2 — CID 70312180

About 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid

1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid (PubChem CID 70312180) has the molecular formula C20H23ClFN7O2 and a molecular weight of 447.90 g/mol. Its IUPAC name is 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid
• PubChem CID: 70312180
• Molecular Formula: C20H23ClFN7O2
• Molecular Weight: 447.90 g/mol
• Exact Mass: 447.16
• IUPAC Name: 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid
• SMILES: CC(CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(N)c2F)n1)NC(=O)O
• InChI: InChI=1S/C20H23ClFN7O2/c1-10(2)29-9-14(18(28-29)13-6-12(21)7-15(23)17(13)22)16-4-5-24-19(27-16)25-8-11(3)26-20(30)31/h4-7,9-11,26H,8,23H2,1-3H3,(H,30,31)(H,24,25,27)
• InChIKey: FMBHNYLQAZMASC-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 130.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.90
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid?

The IUPAC name of 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid (CID 70312180) is 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid.

What is the SMILES notation for 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid?

The canonical SMILES for 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid is CC(CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(N)c2F)n1)NC(=O)O.

What is the InChIKey of 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid?

The InChIKey is FMBHNYLQAZMASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN7O2/c1-10(2)29-9-14(18(28-29)13-6-12(21)7-15(23)17(13)22)16-4-5-24-19(27-16)25-8-11(3)26-20(30)31/h4-7,9-11,26H,8,23H2,1-3H3,(H,30,31)(H,24,25,27).

What are the key properties of 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid?

1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid has a molecular weight of 447.90 g/mol, XLogP of 4.03, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-(3-amino-5-chloro-2-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid is sourced from PubChem (CID 70312180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).