4-N-(5-amino-2-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine

C19H23FN8 — CID 163280745

About 4-N-(5-amino-2-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine

4-N-(5-amino-2-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine (PubChem CID 163280745) has the molecular formula C19H23FN8 and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-N-(5-amino-2-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-amino-2-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine
• PubChem CID: 163280745
• Molecular Formula: C19H23FN8
• Molecular Weight: 382.45 g/mol
• Exact Mass: 382.20
• IUPAC Name: 4-N-(5-amino-2-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine
• SMILES: CN1CCC(c2cnc(Nc3cnn(C)c3)nc2Nc2cc(N)ccc2F)C1
• InChI: InChI=1S/C19H23FN8/c1-27-6-5-12(10-27)15-9-22-19(24-14-8-23-28(2)11-14)26-18(15)25-17-7-13(21)3-4-16(17)20/h3-4,7-9,11-12H,5-6,10,21H2,1-2H3,(H2,22,24,25,26)
• InChIKey: SXTOMPPSLAUXNM-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 96.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.45
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-amino-2-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(5-amino-2-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine (CID 163280745) is 4-N-(5-amino-2-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(5-amino-2-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(5-amino-2-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine is CN1CCC(c2cnc(Nc3cnn(C)c3)nc2Nc2cc(N)ccc2F)C1.

What is the InChIKey of 4-N-(5-amino-2-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine?

The InChIKey is SXTOMPPSLAUXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN8/c1-27-6-5-12(10-27)15-9-22-19(24-14-8-23-28(2)11-14)26-18(15)25-17-7-13(21)3-4-16(17)20/h3-4,7-9,11-12H,5-6,10,21H2,1-2H3,(H2,22,24,25,26).

What are the key properties of 4-N-(5-amino-2-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine?

4-N-(5-amino-2-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine has a molecular weight of 382.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-amino-2-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163280745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).