5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C26H23F5N6O3 — CID 117078032

IUPAC5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESFc1cc(-c2nc(Nc3ccc(Cn4ccnc4)cc3)ncc2F)cc(N2CCOCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22F2N6O.C2HF3O2/c25-19-11-18(12-21(13-19)32-7-9-33-10-8-32)23-22(26)14-28-24(30-23)29-20-3-1-17(2-4-20)15-31-6-5-27-16-31;3-2(4,5)1(6)7/h1-6,11-14,16H,7-10,15H2,(H,28,29,30);(H,6,7)
InChIKeyKJKBTOJLSHXHBG-UHFFFAOYSA-N
MW562.50 g/mol
LogP4.88
Rot. Bonds6

About 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078032) has the molecular formula C26H23F5N6O3 and a molecular weight of 562.50 g/mol. Its IUPAC name is 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117078032
Molecular FormulaC26H23F5N6O3
Molecular Weight562.50 g/mol
Exact Mass562.18
IUPAC Name5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESFc1cc(-c2nc(Nc3ccc(Cn4ccnc4)cc3)ncc2F)cc(N2CCOCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22F2N6O.C2HF3O2/c25-19-11-18(12-21(13-19)32-7-9-33-10-8-32)23-22(26)14-28-24(30-23)29-20-3-1-17(2-4-20)15-31-6-5-27-16-31;3-2(4,5)1(6)7/h1-6,11-14,16H,7-10,15H2,(H,28,29,30);(H,6,7)
InChIKeyKJKBTOJLSHXHBG-UHFFFAOYSA-N
XLogP4.88
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.50
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117077966
[6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid
CID 117075577
4-[3-fluoro-5-[5-fluoro-2-(3-methoxyphenoxy)pyrimidin-4-yl]phenyl]morpholine;2,2,2-trifluoroacetic acid
CID 117078001
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117075479
5-fluoro-4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117078807
N-[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]-2-(4-fluorophenyl)acetamide
CID 117077961
5-fluoro-4-(5-fluoro-1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 24889684
N-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361636
N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361728
N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
CID 164911607
2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride
CID 44561164
4-(2,3-dimethylimidazol-4-yl)-5-fluoro-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine;hydrochloride
CID 16665248

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117078032) is 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Fc1cc(-c2nc(Nc3ccc(Cn4ccnc4)cc3)ncc2F)cc(N2CCOCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KJKBTOJLSHXHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O.C2HF3O2/c25-19-11-18(12-21(13-19)32-7-9-33-10-8-32)23-22(26)14-28-24(30-23)29-20-3-1-17(2-4-20)15-31-6-5-27-16-31;3-2(4,5)1(6)7/h1-6,11-14,16H,7-10,15H2,(H,28,29,30);(H,6,7).
What are the key properties of 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 562.50 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(imidazol-1-ylmethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).