N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide

C22H32N6O3S — CID 122296645

IUPACN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCN(CC)c1cc(Nc2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)nc(C)n1
InChIInChI=1S/C22H32N6O3S/c1-5-27(6-2)21-15-20(23-16(3)24-21)25-18-7-9-19(10-8-18)26-22(29)17-11-13-28(14-12-17)32(4,30)31/h7-10,15,17H,5-6,11-14H2,1-4H3,(H,26,29)(H,23,24,25)
InChIKeyMLKMWPJFHCGRSJ-UHFFFAOYSA-N
MW460.60 g/mol
LogP2.98
Rot. Bonds8

About N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 122296645) has the molecular formula C22H32N6O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID122296645
Molecular FormulaC22H32N6O3S
Molecular Weight460.60 g/mol
Exact Mass460.23
IUPAC NameN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCN(CC)c1cc(Nc2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)nc(C)n1
InChIInChI=1S/C22H32N6O3S/c1-5-27(6-2)21-15-20(23-16(3)24-21)25-18-7-9-19(10-8-18)26-22(29)17-11-13-28(14-12-17)32(4,30)31/h7-10,15,17H,5-6,11-14H2,1-4H3,(H,26,29)(H,23,24,25)
InChIKeyMLKMWPJFHCGRSJ-UHFFFAOYSA-N
XLogP2.98
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122324106
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 122296681
N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122292433
3-cyclopentyl-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]propanamide
CID 122296736
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,5-dimethylbenzamide
CID 122296625
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]adamantane-1-carboxamide
CID 122296737
1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122296656
N-(3-methylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 17453629
N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122291300
1-(3-bromophenyl)-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122296825
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzamide
CID 122296595
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122296700

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 122296645) is N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide is CCN(CC)c1cc(Nc2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)nc(C)n1.
What is the InChIKey of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is MLKMWPJFHCGRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3S/c1-5-27(6-2)21-15-20(23-16(3)24-21)25-18-7-9-19(10-8-18)26-22(29)17-11-13-28(14-12-17)32(4,30)31/h7-10,15,17H,5-6,11-14H2,1-4H3,(H,26,29)(H,23,24,25).
What are the key properties of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 122296645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).