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

C20H28N6O3S — CID 122324106

IUPACN-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCNc1cc(Nc2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)nc(C)n1
InChIInChI=1S/C20H28N6O3S/c1-4-21-18-13-19(23-14(2)22-18)24-16-5-7-17(8-6-16)25-20(27)15-9-11-26(12-10-15)30(3,28)29/h5-8,13,15H,4,9-12H2,1-3H3,(H,25,27)(H2,21,22,23,24)
InChIKeyANJUDRDMPIBWCQ-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.57
Rot. Bonds7

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

N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 122324106) has the molecular formula C20H28N6O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID122324106
Molecular FormulaC20H28N6O3S
Molecular Weight432.55 g/mol
Exact Mass432.19
IUPAC NameN-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCNc1cc(Nc2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)nc(C)n1
InChIInChI=1S/C20H28N6O3S/c1-4-21-18-13-19(23-14(2)22-18)24-16-5-7-17(8-6-16)25-20(27)15-9-11-26(12-10-15)30(3,28)29/h5-8,13,15H,4,9-12H2,1-3H3,(H,25,27)(H2,21,22,23,24)
InChIKeyANJUDRDMPIBWCQ-UHFFFAOYSA-N
XLogP2.57
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122296645
2-cyclopentyl-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 122324222
N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122292433
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]butanamide
CID 122324029
N-(4-carbamoylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 1081285
N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122310016
N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122291300
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]cyclopentanecarboxamide
CID 50748406
N-(3-methylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 17453629
N-(2-methyl-1,3-benzoxazol-6-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 110729021
1-(3-bromophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122324311
N-[3-(ethylaminomethyl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 119438350

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 122324106) is N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide is CCNc1cc(Nc2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)nc(C)n1.
What is the InChIKey of N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is ANJUDRDMPIBWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3S/c1-4-21-18-13-19(23-14(2)22-18)24-16-5-7-17(8-6-16)25-20(27)15-9-11-26(12-10-15)30(3,28)29/h5-8,13,15H,4,9-12H2,1-3H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 122324106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).