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

C20H22N6O3S — CID 163290499

IUPACN-[2-[(6-anilino-2-methylsulfinylpyrimidin-4-yl)amino]ethyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)NCCNc1cc(Nc2ccccc2)nc(S(C)=O)n1
InChIInChI=1S/C20H22N6O3S/c1-29-19-15(9-6-10-23-19)18(27)22-12-11-21-16-13-17(26-20(25-16)30(2)28)24-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H2,21,24,25,26)
InChIKeyMTUTUTDIMPOQSQ-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.20
Rot. Bonds9

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

N-[2-[(6-anilino-2-methylsulfinylpyrimidin-4-yl)amino]ethyl]-2-methoxypyridine-3-carboxamide (PubChem CID 163290499) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[2-[(6-anilino-2-methylsulfinylpyrimidin-4-yl)amino]ethyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(6-anilino-2-methylsulfinylpyrimidin-4-yl)amino]ethyl]-2-methoxypyridine-3-carboxamide
PubChem CID163290499
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC NameN-[2-[(6-anilino-2-methylsulfinylpyrimidin-4-yl)amino]ethyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)NCCNc1cc(Nc2ccccc2)nc(S(C)=O)n1
InChIInChI=1S/C20H22N6O3S/c1-29-19-15(9-6-10-23-19)18(27)22-12-11-21-16-13-17(26-20(25-16)30(2)28)24-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H2,21,24,25,26)
InChIKeyMTUTUTDIMPOQSQ-UHFFFAOYSA-N
XLogP2.20
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.20
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

6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide
CID 89650975
N-[2-[[6-(4-bromoanilino)-2-methylsulfinyl-pyrimidin-4-yl]amino]ethyl]-2-methoxy-pyridine-3-carboxamide
CID 163290501
2-methoxy-N-[2-[[2-methylsulfinyl-6-(4-morpholinoanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
CID 163290529
N-[2-[[6-(4-fluoroanilino)-2-methylsulfinyl-pyrimidin-4-yl]amino]ethyl]-2-methoxy-pyridine-3-carboxamide
CID 163290538
N-[2-[[6-(4-chloroanilino)-2-methylsulfinyl-pyrimidin-4-yl]amino]ethyl]-2-methoxy-pyridine-3-carboxamide
CID 163290550
2-methoxy-N-[2-[[2-methylsulfonyl-6-(4-morpholinoanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
CID 164616208
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-ethoxypyridine-3-carboxamide
CID 2441279
5-methoxy-N-[2-[[2-methylsulfanyl-6-(4-morpholinoanilino)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
CID 163290537
N-[1-(Methoxymethyl)propyl]-2-[4-(2-pyridinylamino)phenoxy]-3-pyridinecarboxamide
CID 46834093
N-(3-Ethoxypropyl)-2-[4-(2-pyridinylamino)phenoxy]-3-pyridinecarboxamide
CID 59373918
N-(2-methylsulfanylethyl)-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide
CID 59373966
N-(3-Methoxypropyl)-2-[4-(2-pyridinylamino)phenoxy]-3-pyridinecarboxamide
CID 59373984

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-anilino-2-methylsulfinylpyrimidin-4-yl)amino]ethyl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of N-[2-[(6-anilino-2-methylsulfinylpyrimidin-4-yl)amino]ethyl]-2-methoxypyridine-3-carboxamide (CID 163290499) is N-[2-[(6-anilino-2-methylsulfinylpyrimidin-4-yl)amino]ethyl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(6-anilino-2-methylsulfinylpyrimidin-4-yl)amino]ethyl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[2-[(6-anilino-2-methylsulfinylpyrimidin-4-yl)amino]ethyl]-2-methoxypyridine-3-carboxamide is COc1ncccc1C(=O)NCCNc1cc(Nc2ccccc2)nc(S(C)=O)n1.
What is the InChIKey of N-[2-[(6-anilino-2-methylsulfinylpyrimidin-4-yl)amino]ethyl]-2-methoxypyridine-3-carboxamide?
The InChIKey is MTUTUTDIMPOQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-29-19-15(9-6-10-23-19)18(27)22-12-11-21-16-13-17(26-20(25-16)30(2)28)24-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H2,21,24,25,26).
What are the key properties of N-[2-[(6-anilino-2-methylsulfinylpyrimidin-4-yl)amino]ethyl]-2-methoxypyridine-3-carboxamide?
N-[2-[(6-anilino-2-methylsulfinylpyrimidin-4-yl)amino]ethyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-anilino-2-methylsulfinylpyrimidin-4-yl)amino]ethyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 163290499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).