4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

C28H22FN9 — CID 117078067

About 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 117078067) has the molecular formula C28H22FN9 and a molecular weight of 503.55 g/mol. Its IUPAC name is 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 117078067
• Molecular Formula: C28H22FN9
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.20
• IUPAC Name: 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
• SMILES: Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(-c6cn[nH]c6C)c5)n4)cc3)n2)cn1
• InChI: InChI=1S/C28H22FN9/c1-17-3-4-19(14-31-17)27-32-16-38(37-27)24-7-5-23(6-8-24)34-28-30-10-9-26(35-28)21-11-20(12-22(29)13-21)25-15-33-36-18(25)2/h3-16H,1-2H3,(H,33,36)(H,30,34,35)
• InChIKey: LJCDJKPIGZGKDY-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (CID 117078067) is 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(-c6cn[nH]c6C)c5)n4)cc3)n2)cn1.

What is the InChIKey of 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?

The InChIKey is LJCDJKPIGZGKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN9/c1-17-3-4-19(14-31-17)27-32-16-38(37-27)24-7-5-23(6-8-24)34-28-30-10-9-26(35-28)21-11-20(12-22(29)13-21)25-15-33-36-18(25)2/h3-16H,1-2H3,(H,33,36)(H,30,34,35).

What are the key properties of 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?

4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 503.55 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 117078067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).