2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide

C20H17N5O2S — CID 59491712

IUPAC2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
SMILESCOc1ccc(Sc2ccnc(Nc3ccc(NC(=O)CC#N)cc3)n2)cc1
InChIInChI=1S/C20H17N5O2S/c1-27-16-6-8-17(9-7-16)28-19-11-13-22-20(25-19)24-15-4-2-14(3-5-15)23-18(26)10-12-21/h2-9,11,13H,10H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyVTMXOKZOMZJFBJ-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.23
Rot. Bonds7

About 2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide

2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 59491712) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID59491712
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
SMILESCOc1ccc(Sc2ccnc(Nc3ccc(NC(=O)CC#N)cc3)n2)cc1
InChIInChI=1S/C20H17N5O2S/c1-27-16-6-8-17(9-7-16)28-19-11-13-22-20(25-19)24-15-4-2-14(3-5-15)23-18(26)10-12-21/h2-9,11,13H,10H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyVTMXOKZOMZJFBJ-UHFFFAOYSA-N
XLogP4.23
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
CID 59491552
N-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 140634330
3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide
CID 59491439
2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide
CID 59491631
N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491455
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide
CID 168522034
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
2-chloro-N-[4-(4-methoxyanilino)phenyl]acetamide
CID 13013378
methyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate
CID 143728241
[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]methanol;hydrochloride
CID 18794206
2-cyano-N-(4-prop-2-enoxyphenyl)acetamide
CID 168522487

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of 2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide (CID 59491712) is 2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide is COc1ccc(Sc2ccnc(Nc3ccc(NC(=O)CC#N)cc3)n2)cc1.
What is the InChIKey of 2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is VTMXOKZOMZJFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-27-16-6-8-17(9-7-16)28-19-11-13-22-20(25-19)24-15-4-2-14(3-5-15)23-18(26)10-12-21/h2-9,11,13H,10H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of 2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide?
2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 391.46 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 59491712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).