4-[5-(4-fluorophenyl)-3-[4-imino-5-(1,3-thiazol-5-yl)pentan-2-yl]imidazol-4-yl]pyrimidin-2-amine

C21H20FN7S — CID 175276335

IUPAC4-[5-(4-fluorophenyl)-3-[4-imino-5-(1,3-thiazol-5-yl)pentan-2-yl]imidazol-4-yl]pyrimidin-2-amine
SMILES[H]/N=C(\Cc1cncs1)CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(N)n1
InChIInChI=1S/C21H20FN7S/c1-13(8-16(23)9-17-10-25-12-30-17)29-11-27-19(14-2-4-15(22)5-3-14)20(29)18-6-7-26-21(24)28-18/h2-7,10-13,23H,8-9H2,1H3,(H2,24,26,28)/b23-16-
InChIKeyHVDRLRKTJYTZFX-KQWNVCNZSA-N
MW421.51 g/mol
LogP4.40
Rot. Bonds7

About 4-[5-(4-fluorophenyl)-3-[4-imino-5-(1,3-thiazol-5-yl)pentan-2-yl]imidazol-4-yl]pyrimidin-2-amine

4-[5-(4-fluorophenyl)-3-[4-imino-5-(1,3-thiazol-5-yl)pentan-2-yl]imidazol-4-yl]pyrimidin-2-amine (PubChem CID 175276335) has the molecular formula C21H20FN7S and a molecular weight of 421.51 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-3-[4-imino-5-(1,3-thiazol-5-yl)pentan-2-yl]imidazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-3-[4-imino-5-(1,3-thiazol-5-yl)pentan-2-yl]imidazol-4-yl]pyrimidin-2-amine
PubChem CID175276335
Molecular FormulaC21H20FN7S
Molecular Weight421.51 g/mol
Exact Mass421.15
IUPAC Name4-[5-(4-fluorophenyl)-3-[4-imino-5-(1,3-thiazol-5-yl)pentan-2-yl]imidazol-4-yl]pyrimidin-2-amine
SMILES[H]/N=C(\Cc1cncs1)CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(N)n1
InChIInChI=1S/C21H20FN7S/c1-13(8-16(23)9-17-10-25-12-30-17)29-11-27-19(14-2-4-15(22)5-3-14)20(29)18-6-7-26-21(24)28-18/h2-7,10-13,23H,8-9H2,1H3,(H2,24,26,28)/b23-16-
InChIKeyHVDRLRKTJYTZFX-KQWNVCNZSA-N
XLogP4.40
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-amine
CID 67073877
(2S)-2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]propan-1-ol
CID 12052053
5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)pyrimidin-2-amine
CID 67983118
4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine
CID 146914722
4-[2-(4-fluorophenyl)-3-pyridinyl]pyrimidin-2-amine
CID 10220968
4-[5-(4-fluorophenyl)-3-quinolin-3-ylimidazol-4-yl]pyrimidin-2-amine
CID 174293805
6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-4-sulfonylpyran-2,3,5-trisulfinic acid
CID 57132637
4-[3-(1-benzyl-2,3-dihydropyrrol-4-yl)-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine
CID 22464163
4-[(3S)-3-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]butyl]morpholine
CID 22901543
4-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-2-methylsulfinylpyrimidine
CID 69243247
tert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate
CID 174669055
propane;pyrrolidine;4-(1,3-thiazol-5-yl)pyrimidin-2-amine
CID 153387588

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-3-[4-imino-5-(1,3-thiazol-5-yl)pentan-2-yl]imidazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(4-fluorophenyl)-3-[4-imino-5-(1,3-thiazol-5-yl)pentan-2-yl]imidazol-4-yl]pyrimidin-2-amine (CID 175276335) is 4-[5-(4-fluorophenyl)-3-[4-imino-5-(1,3-thiazol-5-yl)pentan-2-yl]imidazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-3-[4-imino-5-(1,3-thiazol-5-yl)pentan-2-yl]imidazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(4-fluorophenyl)-3-[4-imino-5-(1,3-thiazol-5-yl)pentan-2-yl]imidazol-4-yl]pyrimidin-2-amine is [H]/N=C(\Cc1cncs1)CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(N)n1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-3-[4-imino-5-(1,3-thiazol-5-yl)pentan-2-yl]imidazol-4-yl]pyrimidin-2-amine?
The InChIKey is HVDRLRKTJYTZFX-KQWNVCNZSA-N. The full InChI is InChI=1S/C21H20FN7S/c1-13(8-16(23)9-17-10-25-12-30-17)29-11-27-19(14-2-4-15(22)5-3-14)20(29)18-6-7-26-21(24)28-18/h2-7,10-13,23H,8-9H2,1H3,(H2,24,26,28)/b23-16-.
What are the key properties of 4-[5-(4-fluorophenyl)-3-[4-imino-5-(1,3-thiazol-5-yl)pentan-2-yl]imidazol-4-yl]pyrimidin-2-amine?
4-[5-(4-fluorophenyl)-3-[4-imino-5-(1,3-thiazol-5-yl)pentan-2-yl]imidazol-4-yl]pyrimidin-2-amine has a molecular weight of 421.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-3-[4-imino-5-(1,3-thiazol-5-yl)pentan-2-yl]imidazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 175276335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).