N-[2-[[6-(4-bromoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide

C20H21BrN6O3S — CID 163290501

IUPACN-[2-[[6-(4-bromoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)NCCNc1cc(Nc2ccc(Br)cc2)nc(S(C)=O)n1
InChIInChI=1S/C20H21BrN6O3S/c1-30-19-15(4-3-9-24-19)18(28)23-11-10-22-16-12-17(27-20(26-16)31(2)29)25-14-7-5-13(21)6-8-14/h3-9,12H,10-11H2,1-2H3,(H,23,28)(H2,22,25,26,27)
InChIKeyKINFFJSIKAMKHL-UHFFFAOYSA-N
MW505.40 g/mol
LogP2.97
Rot. Bonds9

About N-[2-[[6-(4-bromoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide

N-[2-[[6-(4-bromoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide (PubChem CID 163290501) has the molecular formula C20H21BrN6O3S and a molecular weight of 505.40 g/mol. Its IUPAC name is N-[2-[[6-(4-bromoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-(4-bromoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide
PubChem CID163290501
Molecular FormulaC20H21BrN6O3S
Molecular Weight505.40 g/mol
Exact Mass504.06
IUPAC NameN-[2-[[6-(4-bromoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)NCCNc1cc(Nc2ccc(Br)cc2)nc(S(C)=O)n1
InChIInChI=1S/C20H21BrN6O3S/c1-30-19-15(4-3-9-24-19)18(28)23-11-10-22-16-12-17(27-20(26-16)31(2)29)25-14-7-5-13(21)6-8-14/h3-9,12H,10-11H2,1-2H3,(H,23,28)(H2,22,25,26,27)
InChIKeyKINFFJSIKAMKHL-UHFFFAOYSA-N
XLogP2.97
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-(4-chloroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide
CID 163290550
N-[2-[[6-(4-chloro-3-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide
CID 175477724
N-[2-(3-bromophenoxy)ethyl]-2-methoxypyridine-3-carboxamide
CID 55919722
N-(3-chloropropyl)-2-methoxypyridine-3-carboxamide
CID 62873972
N-[2-[[2-methylsulfinyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
CID 164625402
N-(2-hydroxy-2-methylpropyl)-2-methoxypyridine-3-carboxamide
CID 65109453
N-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide
CID 115364804
N-(5-hydroxypentyl)-2-methoxypyridine-3-carboxamide
CID 107318362
2-(3-bromophenyl)-1-(2-methoxy-3-pyridinyl)ethanone
CID 105079137
N-[2-(diethylamino)ethyl]-2-methoxypyridine-3-carboxamide
CID 15462606
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-methoxypyridine-3-carboxamide
CID 52807858
4-N-(4-bromophenyl)-6-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112869563

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(4-bromoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of N-[2-[[6-(4-bromoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide (CID 163290501) is N-[2-[[6-(4-bromoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[6-(4-bromoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[2-[[6-(4-bromoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide is COc1ncccc1C(=O)NCCNc1cc(Nc2ccc(Br)cc2)nc(S(C)=O)n1.
What is the InChIKey of N-[2-[[6-(4-bromoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide?
The InChIKey is KINFFJSIKAMKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O3S/c1-30-19-15(4-3-9-24-19)18(28)23-11-10-22-16-12-17(27-20(26-16)31(2)29)25-14-7-5-13(21)6-8-14/h3-9,12H,10-11H2,1-2H3,(H,23,28)(H2,22,25,26,27).
What are the key properties of N-[2-[[6-(4-bromoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide?
N-[2-[[6-(4-bromoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 505.40 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(4-bromoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 163290501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).