4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

C24H23F2N5 — CID 162424582

IUPAC4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C(C)(C)F)n1)c1ccccc1
InChIInChI=1S/C24H23F2N5/c1-16(17-7-5-4-6-8-17)29-23-27-14-13-20(30-23)22-21(18-9-11-19(25)12-10-18)28-15-31(22)24(2,3)26/h4-16H,1-3H3,(H,27,29,30)/t16-/m0/s1
InChIKeyROTWMWGCXROGFP-INIZCTEOSA-N
MW419.48 g/mol
LogP5.98
Rot. Bonds6

About 4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 162424582) has the molecular formula C24H23F2N5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
PubChem CID162424582
Molecular FormulaC24H23F2N5
Molecular Weight419.48 g/mol
Exact Mass419.19
IUPAC Name4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C(C)(C)F)n1)c1ccccc1
InChIInChI=1S/C24H23F2N5/c1-16(17-7-5-4-6-8-17)29-23-27-14-13-20(30-23)22-21(18-9-11-19(25)12-10-18)28-15-31(22)24(2,3)26/h4-16H,1-3H3,(H,27,29,30)/t16-/m0/s1
InChIKeyROTWMWGCXROGFP-INIZCTEOSA-N
XLogP5.98
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane
CID 163562723
4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one
CID 10309728
4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide
CID 44568361
4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22675213
4-[4-(4-fluorophenyl)-2-pyridin-4-yl-1,3-oxazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18515969
methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate
CID 10117476
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22486148
4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine
CID 91422675
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22486140
4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 58824370
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-propan-2-ylpyrimidin-2-amine
CID 90465127
4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59988454

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 162424582) is 4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C(C)(C)F)n1)c1ccccc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is ROTWMWGCXROGFP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23F2N5/c1-16(17-7-5-4-6-8-17)29-23-27-14-13-20(30-23)22-21(18-9-11-19(25)12-10-18)28-15-31(22)24(2,3)26/h4-16H,1-3H3,(H,27,29,30)/t16-/m0/s1.
What are the key properties of 4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 419.48 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 162424582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).