2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

C₂₃H₂₂FN₇ — CID 142751224

About 2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine

2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (PubChem CID 142751224) has the molecular formula C₂₃H₂₂FN₇ and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
• PubChem CID: 142751224
• Molecular Formula: C₂₃H₂₂FN₇
• Molecular Weight: 415.48 g/mol
• Exact Mass: 415.19
• IUPAC Name: 2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
• SMILES: Cn1cc(-c2cnc(Nc3cccc(F)c3)nc2Nc2ccc3c(c2)CNCC3)cn1
• InChI: InChI=1S/C23H22FN7/c1-31-14-17(12-27-31)21-13-26-23(29-19-4-2-3-18(24)10-19)30-22(21)28-20-6-5-15-7-8-25-11-16(15)9-20/h2-6,9-10,12-14,25H,7-8,11H2,1H3,(H2,26,28,29,30)
• InChIKey: ZTNJLHKZEUWQBQ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 79.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.48
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine (CID 142751224) is 2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is Cn1cc(-c2cnc(Nc3cccc(F)c3)nc2Nc2ccc3c(c2)CNCC3)cn1.

What is the InChIKey of 2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?

The InChIKey is ZTNJLHKZEUWQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7/c1-31-14-17(12-27-31)21-13-26-23(29-19-4-2-3-18(24)10-19)30-22(21)28-20-6-5-15-7-8-25-11-16(15)9-20/h2-6,9-10,12-14,25H,7-8,11H2,1H3,(H2,26,28,29,30).

What are the key properties of 2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine?

2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 415.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(3-fluorophenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 142751224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142751224 — identifiers, structure, computed properties (public domain)

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