2-(3-fluorophenyl)-N-[[3-[3-(2-methylpiperidin-1-yl)propylsulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide

C27H32FN5O3S — CID 16665706

IUPAC2-(3-fluorophenyl)-N-[[3-[3-(2-methylpiperidin-1-yl)propylsulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCC1CCCCN1CCCNS(=O)(=O)c1cccc(CNC(=O)c2cnc(-c3cccc(F)c3)nc2)c1
InChIInChI=1S/C27H32FN5O3S/c1-20-7-2-3-13-33(20)14-6-12-32-37(35,36)25-11-4-8-21(15-25)17-31-27(34)23-18-29-26(30-19-23)22-9-5-10-24(28)16-22/h4-5,8-11,15-16,18-20,32H,2-3,6-7,12-14,17H2,1H3,(H,31,34)
InChIKeyLQBQAZGQDFTOHY-UHFFFAOYSA-N
MW525.65 g/mol
LogP3.76
Rot. Bonds10

About 2-(3-fluorophenyl)-N-[[3-[3-(2-methylpiperidin-1-yl)propylsulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide

2-(3-fluorophenyl)-N-[[3-[3-(2-methylpiperidin-1-yl)propylsulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 16665706) has the molecular formula C27H32FN5O3S and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[[3-[3-(2-methylpiperidin-1-yl)propylsulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[[3-[3-(2-methylpiperidin-1-yl)propylsulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID16665706
Molecular FormulaC27H32FN5O3S
Molecular Weight525.65 g/mol
Exact Mass525.22
IUPAC Name2-(3-fluorophenyl)-N-[[3-[3-(2-methylpiperidin-1-yl)propylsulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCC1CCCCN1CCCNS(=O)(=O)c1cccc(CNC(=O)c2cnc(-c3cccc(F)c3)nc2)c1
InChIInChI=1S/C27H32FN5O3S/c1-20-7-2-3-13-33(20)14-6-12-32-37(35,36)25-11-4-8-21(15-25)17-31-27(34)23-18-29-26(30-19-23)22-9-5-10-24(28)16-22/h4-5,8-11,15-16,18-20,32H,2-3,6-7,12-14,17H2,1H3,(H,31,34)
InChIKeyLQBQAZGQDFTOHY-UHFFFAOYSA-N
XLogP3.76
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(Butylamino)-4-[(Trans-4-Hydroxycyclohexyl)amino]-N-(4-Sulfamoylbenzyl)pyrimidine-5-Carboxamide
CID 72192165
N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
CID 130431457
2-(3-fluorophenyl)-N-[[3-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide
CID 16665631
2-(3-fluorophenyl)-4-methyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 16665941
N-benzyl-4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide
CID 45488296
4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 45488476
N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 45488608
N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-methylpropylamino)pyrimidine-5-carboxamide
CID 45488618
N-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide
CID 45488733
N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
CID 56683038
N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 56683039
3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 162644836

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[[3-[3-(2-methylpiperidin-1-yl)propylsulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[[3-[3-(2-methylpiperidin-1-yl)propylsulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide (CID 16665706) is 2-(3-fluorophenyl)-N-[[3-[3-(2-methylpiperidin-1-yl)propylsulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[[3-[3-(2-methylpiperidin-1-yl)propylsulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[[3-[3-(2-methylpiperidin-1-yl)propylsulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide is CC1CCCCN1CCCNS(=O)(=O)c1cccc(CNC(=O)c2cnc(-c3cccc(F)c3)nc2)c1.
What is the InChIKey of 2-(3-fluorophenyl)-N-[[3-[3-(2-methylpiperidin-1-yl)propylsulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is LQBQAZGQDFTOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3S/c1-20-7-2-3-13-33(20)14-6-12-32-37(35,36)25-11-4-8-21(15-25)17-31-27(34)23-18-29-26(30-19-23)22-9-5-10-24(28)16-22/h4-5,8-11,15-16,18-20,32H,2-3,6-7,12-14,17H2,1H3,(H,31,34).
What are the key properties of 2-(3-fluorophenyl)-N-[[3-[3-(2-methylpiperidin-1-yl)propylsulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide?
2-(3-fluorophenyl)-N-[[3-[3-(2-methylpiperidin-1-yl)propylsulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[[3-[3-(2-methylpiperidin-1-yl)propylsulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 16665706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).