N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-thiophen-2-ylbenzamide

C23H22N6OS — CID 122315171

IUPACN-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-thiophen-2-ylbenzamide
SMILESCc1nc(NCCNC(=O)c2ccc(-c3cccs3)cc2)cc(Nc2ccccn2)n1
InChIInChI=1S/C23H22N6OS/c1-16-27-21(15-22(28-16)29-20-6-2-3-11-24-20)25-12-13-26-23(30)18-9-7-17(8-10-18)19-5-4-14-31-19/h2-11,14-15H,12-13H2,1H3,(H,26,30)(H2,24,25,27,28,29)
InChIKeyBWIUKPISUPQWAZ-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.49
Rot. Bonds8

About N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-thiophen-2-ylbenzamide

N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-thiophen-2-ylbenzamide (PubChem CID 122315171) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-thiophen-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-thiophen-2-ylbenzamide
PubChem CID122315171
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC NameN-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-thiophen-2-ylbenzamide
SMILESCc1nc(NCCNC(=O)c2ccc(-c3cccs3)cc2)cc(Nc2ccccn2)n1
InChIInChI=1S/C23H22N6OS/c1-16-27-21(15-22(28-16)29-20-6-2-3-11-24-20)25-12-13-26-23(30)18-9-7-17(8-10-18)19-5-4-14-31-19/h2-11,14-15H,12-13H2,1H3,(H,26,30)(H2,24,25,27,28,29)
InChIKeyBWIUKPISUPQWAZ-UHFFFAOYSA-N
XLogP4.49
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314928
1-methyl-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide
CID 122315086
2-methoxy-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 122314926
3-fluoro-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]pyridine-4-carboxamide
CID 122315229
N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-thiophen-2-ylbenzamide
CID 122316024
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide
CID 122315488
4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316986
1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea
CID 122314995
2-(4-methoxy-3-methylphenyl)-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 122315168
N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
CID 60964745
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide
CID 122314351
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide
CID 122315740

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-thiophen-2-ylbenzamide?
The IUPAC name of N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-thiophen-2-ylbenzamide (CID 122315171) is N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-thiophen-2-ylbenzamide.
What is the SMILES notation for N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-thiophen-2-ylbenzamide?
The canonical SMILES for N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-thiophen-2-ylbenzamide is Cc1nc(NCCNC(=O)c2ccc(-c3cccs3)cc2)cc(Nc2ccccn2)n1.
What is the InChIKey of N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-thiophen-2-ylbenzamide?
The InChIKey is BWIUKPISUPQWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c1-16-27-21(15-22(28-16)29-20-6-2-3-11-24-20)25-12-13-26-23(30)18-9-7-17(8-10-18)19-5-4-14-31-19/h2-11,14-15H,12-13H2,1H3,(H,26,30)(H2,24,25,27,28,29).
What are the key properties of N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-thiophen-2-ylbenzamide?
N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-thiophen-2-ylbenzamide has a molecular weight of 430.54 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 122315171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).