4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C27H23F4N9O3 — CID 117078102

About 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078102) has the molecular formula C27H23F4N9O3 and a molecular weight of 597.53 g/mol. Its IUPAC name is 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 117078102
• Molecular Formula: C27H23F4N9O3
• Molecular Weight: 597.53 g/mol
• Exact Mass: 597.19
• IUPAC Name: 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Fc1cc(-c2cn[nH]c2)cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H22FN9O.C2HF3O2/c26-20-12-17(19-14-29-30-15-19)11-18(13-20)23-5-6-27-24(32-23)31-21-1-3-22(4-2-21)35-16-28-25(33-35)34-7-9-36-10-8-34;3-2(4,5)1(6)7/h1-6,11-16H,7-10H2,(H,29,30)(H,27,31,32);(H,6,7)
• InChIKey: IKFGUFBESOXEDR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 146.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.53
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117078102) is 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Fc1cc(-c2cn[nH]c2)cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is IKFGUFBESOXEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN9O.C2HF3O2/c26-20-12-17(19-14-29-30-15-19)11-18(13-20)23-5-6-27-24(32-23)31-21-1-3-22(4-2-21)35-16-28-25(33-35)34-7-9-36-10-8-34;3-2(4,5)1(6)7/h1-6,11-16H,7-10H2,(H,29,30)(H,27,31,32);(H,6,7).

What are the key properties of 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 597.53 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).