2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide

C20H17N5O2S — CID 59491552

IUPAC2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
SMILESCOc1cccc(Sc2ccnc(Nc3cccc(NC(=O)CC#N)c3)n2)c1
InChIInChI=1S/C20H17N5O2S/c1-27-16-6-3-7-17(13-16)28-19-9-11-22-20(25-19)24-15-5-2-4-14(12-15)23-18(26)8-10-21/h2-7,9,11-13H,8H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyYFIYKKZVJQMXPN-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.23
Rot. Bonds7

About 2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide

2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 59491552) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID59491552
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
SMILESCOc1cccc(Sc2ccnc(Nc3cccc(NC(=O)CC#N)c3)n2)c1
InChIInChI=1S/C20H17N5O2S/c1-27-16-6-3-7-17(13-16)28-19-9-11-22-20(25-19)24-15-5-2-4-14(12-15)23-18(26)8-10-21/h2-7,9,11-13H,8H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyYFIYKKZVJQMXPN-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-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
CID 59491712
[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]methanol;hydrochloride
CID 18794206
3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide
CID 59491439
N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59491776
N-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 140634330
4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 18327482
ethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate
CID 168522046
N-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide
CID 108922675
ethyl 2-[3-[(2-cyanoacetyl)amino]phenoxy]pyridine-4-carboxylate
CID 168522708
N-(4-cyanophenyl)-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109317646
2-(3-methoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313540
2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491477

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of 2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide (CID 59491552) is 2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide is COc1cccc(Sc2ccnc(Nc3cccc(NC(=O)CC#N)c3)n2)c1.
What is the InChIKey of 2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is YFIYKKZVJQMXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-27-16-6-3-7-17(13-16)28-19-9-11-22-20(25-19)24-15-5-2-4-14(12-15)23-18(26)8-10-21/h2-7,9,11-13H,8H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of 2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide?
2-cyano-N-[3-[[4-(3-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-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 59491552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).