4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide

C29H25FN6O — CID 44568361

IUPAC4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide
SMILESC[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(C(N)=O)cc2)n1)c1ccccc1
InChIInChI=1S/C29H25FN6O/c1-19(21-5-3-2-4-6-21)34-29-32-16-15-25(35-29)27-26(22-11-13-24(30)14-12-22)33-18-36(27)17-20-7-9-23(10-8-20)28(31)37/h2-16,18-19H,17H2,1H3,(H2,31,37)(H,32,34,35)/t19-/m0/s1
InChIKeyMNPAZLBCFAZQDR-IBGZPJMESA-N
MW492.56 g/mol
LogP5.47
Rot. Bonds8

About 4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide

4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide (PubChem CID 44568361) has the molecular formula C29H25FN6O and a molecular weight of 492.56 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide
PubChem CID44568361
Molecular FormulaC29H25FN6O
Molecular Weight492.56 g/mol
Exact Mass492.21
IUPAC Name4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide
SMILESC[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(C(N)=O)cc2)n1)c1ccccc1
InChIInChI=1S/C29H25FN6O/c1-19(21-5-3-2-4-6-21)34-29-32-16-15-25(35-29)27-26(22-11-13-24(30)14-12-22)33-18-36(27)17-20-7-9-23(10-8-20)28(31)37/h2-16,18-19H,17H2,1H3,(H2,31,37)(H,32,34,35)/t19-/m0/s1
InChIKeyMNPAZLBCFAZQDR-IBGZPJMESA-N
XLogP5.47
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide (CID 44568361) is 4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide is C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(C(N)=O)cc2)n1)c1ccccc1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide?
The InChIKey is MNPAZLBCFAZQDR-IBGZPJMESA-N. The full InChI is InChI=1S/C29H25FN6O/c1-19(21-5-3-2-4-6-21)34-29-32-16-15-25(35-29)27-26(22-11-13-24(30)14-12-22)33-18-36(27)17-20-7-9-23(10-8-20)28(31)37/h2-16,18-19H,17H2,1H3,(H2,31,37)(H,32,34,35)/t19-/m0/s1.
What are the key properties of 4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide?
4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide has a molecular weight of 492.56 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 44568361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).