4-[2-(4-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

C29H27FN8O — CID 59070943

IUPAC4-[2-(4-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-n2cc(-c3ccnc(N4CCOCC4)n3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C29H27FN8O/c1-20(21-5-3-2-4-6-21)33-28-31-14-12-26(36-28)38-19-25(34-27(38)22-7-9-23(30)10-8-22)24-11-13-32-29(35-24)37-15-17-39-18-16-37/h2-14,19-20H,15-18H2,1H3,(H,31,33,36)/t20-/m0/s1
InChIKeyNZSJXBTVGOJDBC-FQEVSTJZSA-N
MW522.59 g/mol
LogP4.94
Rot. Bonds7

About 4-[2-(4-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

4-[2-(4-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 59070943) has the molecular formula C29H27FN8O and a molecular weight of 522.59 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
PubChem CID59070943
Molecular FormulaC29H27FN8O
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Name4-[2-(4-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-n2cc(-c3ccnc(N4CCOCC4)n3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C29H27FN8O/c1-20(21-5-3-2-4-6-21)33-28-31-14-12-26(36-28)38-19-25(34-27(38)22-7-9-23(30)10-8-22)24-11-13-32-29(35-24)37-15-17-39-18-16-37/h2-14,19-20H,15-18H2,1H3,(H,31,33,36)/t20-/m0/s1
InChIKeyNZSJXBTVGOJDBC-FQEVSTJZSA-N
XLogP4.94
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(4-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 59070943) is 4-[2-(4-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(4-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is C[C@H](Nc1nccc(-n2cc(-c3ccnc(N4CCOCC4)n3)nc2-c2ccc(F)cc2)n1)c1ccccc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is NZSJXBTVGOJDBC-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H27FN8O/c1-20(21-5-3-2-4-6-21)33-28-31-14-12-26(36-28)38-19-25(34-27(38)22-7-9-23(30)10-8-22)24-11-13-32-29(35-24)37-15-17-39-18-16-37/h2-14,19-20H,15-18H2,1H3,(H,31,33,36)/t20-/m0/s1.
What are the key properties of 4-[2-(4-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
4-[2-(4-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 522.59 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 59070943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).