N-[2-amino-1-(3-chlorophenyl)-1-hydroxyethyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide

C23H21ClFN7O2 — CID 155069904

IUPACN-[2-amino-1-(3-chlorophenyl)-1-hydroxyethyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide
SMILESCc1cnc(Nc2ccc(F)cc2)nc1-n1cnc(C(=O)NC(O)(CN)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H21ClFN7O2/c1-14-10-27-22(29-18-7-5-17(25)6-8-18)30-20(14)32-11-19(28-13-32)21(33)31-23(34,12-26)15-3-2-4-16(24)9-15/h2-11,13,34H,12,26H2,1H3,(H,31,33)(H,27,29,30)
InChIKeyOLSNLEKFWRRNLE-UHFFFAOYSA-N
MW481.92 g/mol
LogP3.04
Rot. Bonds7

About N-[2-amino-1-(3-chlorophenyl)-1-hydroxyethyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide

N-[2-amino-1-(3-chlorophenyl)-1-hydroxyethyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide (PubChem CID 155069904) has the molecular formula C23H21ClFN7O2 and a molecular weight of 481.92 g/mol. Its IUPAC name is N-[2-amino-1-(3-chlorophenyl)-1-hydroxyethyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-amino-1-(3-chlorophenyl)-1-hydroxyethyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide
PubChem CID155069904
Molecular FormulaC23H21ClFN7O2
Molecular Weight481.92 g/mol
Exact Mass481.14
IUPAC NameN-[2-amino-1-(3-chlorophenyl)-1-hydroxyethyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide
SMILESCc1cnc(Nc2ccc(F)cc2)nc1-n1cnc(C(=O)NC(O)(CN)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H21ClFN7O2/c1-14-10-27-22(29-18-7-5-17(25)6-8-18)30-20(14)32-11-19(28-13-32)21(33)31-23(34,12-26)15-3-2-4-16(24)9-15/h2-11,13,34H,12,26H2,1H3,(H,31,33)(H,27,29,30)
InChIKeyOLSNLEKFWRRNLE-UHFFFAOYSA-N
XLogP3.04
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-1-[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide;sulfane
CID 159111996
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane
CID 158763190
1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide
CID 145213430
N-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide
CID 163977778
N-[2-(3-chlorophenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 109264772
N-[(2R)-1-(3-chloro-5-fluorophenyl)-1-fluorobutan-2-yl]-1-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide
CID 170154183
2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 134610704
6-(3-chloroanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849930
N-(4-fluorophenyl)-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109314014
N-(3-chlorophenyl)-5-(4-methylanilino)pyridine-2-carboxamide
CID 109197509
N-(3-chlorophenyl)-5-(4-fluoroanilino)pyrazine-2-carboxamide
CID 109292535
2-(3-chlorophenyl)-2-[1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]ethenylamino]ethanol
CID 170154042

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-chlorophenyl)-1-hydroxyethyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide?
The IUPAC name of N-[2-amino-1-(3-chlorophenyl)-1-hydroxyethyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide (CID 155069904) is N-[2-amino-1-(3-chlorophenyl)-1-hydroxyethyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide.
What is the SMILES notation for N-[2-amino-1-(3-chlorophenyl)-1-hydroxyethyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide?
The canonical SMILES for N-[2-amino-1-(3-chlorophenyl)-1-hydroxyethyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide is Cc1cnc(Nc2ccc(F)cc2)nc1-n1cnc(C(=O)NC(O)(CN)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[2-amino-1-(3-chlorophenyl)-1-hydroxyethyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide?
The InChIKey is OLSNLEKFWRRNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7O2/c1-14-10-27-22(29-18-7-5-17(25)6-8-18)30-20(14)32-11-19(28-13-32)21(33)31-23(34,12-26)15-3-2-4-16(24)9-15/h2-11,13,34H,12,26H2,1H3,(H,31,33)(H,27,29,30).
What are the key properties of N-[2-amino-1-(3-chlorophenyl)-1-hydroxyethyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide?
N-[2-amino-1-(3-chlorophenyl)-1-hydroxyethyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide has a molecular weight of 481.92 g/mol, XLogP of 3.04, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(3-chlorophenyl)-1-hydroxyethyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide is sourced from PubChem (CID 155069904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).