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

C29H23ClF4N8O3 — CID 117075594

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

N-[4-[3-(5-chloro-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117075594) has the molecular formula C29H23ClF4N8O3 and a molecular weight of 643.00 g/mol. Its IUPAC name is N-[4-[3-(5-chloro-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[3-(5-chloro-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 117075594
• Molecular Formula: C29H23ClF4N8O3
• Molecular Weight: 643.00 g/mol
• Exact Mass: 642.15
• IUPAC Name: N-[4-[3-(5-chloro-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccc(Cl)cn5)n4)cc3)n2)cc(N2CCOCC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H22ClFN8O.C2HF3O2/c28-19-1-6-25(31-16-19)26-32-17-37(35-26)22-4-2-21(3-5-22)33-27-30-8-7-24(34-27)18-13-20(29)15-23(14-18)36-9-11-38-12-10-36;3-2(4,5)1(6)7/h1-8,13-17H,9-12H2,(H,30,33,34);(H,6,7)
• InChIKey: OOQVCNVUFVEPIU-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 131.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.00
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[4-[3-(5-chloro-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117075594) is N-[4-[3-(5-chloro-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[4-[3-(5-chloro-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccc(Cl)cn5)n4)cc3)n2)cc(N2CCOCC2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is OOQVCNVUFVEPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN8O.C2HF3O2/c28-19-1-6-25(31-16-19)26-32-17-37(35-26)22-4-2-21(3-5-22)33-27-30-8-7-24(34-27)18-13-20(29)15-23(14-18)36-9-11-38-12-10-36;3-2(4,5)1(6)7/h1-8,13-17H,9-12H2,(H,30,33,34);(H,6,7).

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

N-[4-[3-(5-chloro-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 643.00 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(5-chloro-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).