4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine

C23H27N7O2S — CID 118672302

IUPAC4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine
SMILESN#CCC(C1CCCC1)n1cc(-c2ccnc(Nc3cccc(CCNS(=O)O)c3)n2)cn1
InChIInChI=1S/C23H27N7O2S/c24-11-8-22(18-5-1-2-6-18)30-16-19(15-26-30)21-10-12-25-23(29-21)28-20-7-3-4-17(14-20)9-13-27-33(31)32/h3-4,7,10,12,14-16,18,22,27H,1-2,5-6,8-9,13H2,(H,31,32)(H,25,28,29)
InChIKeyOBVPZXQRGAHTJB-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.00
Rot. Bonds10

About 4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine

4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine (PubChem CID 118672302) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine.

Molecular Properties

Compound Name4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine
PubChem CID118672302
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC Name4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine
SMILESN#CCC(C1CCCC1)n1cc(-c2ccnc(Nc3cccc(CCNS(=O)O)c3)n2)cn1
InChIInChI=1S/C23H27N7O2S/c24-11-8-22(18-5-1-2-6-18)30-16-19(15-26-30)21-10-12-25-23(29-21)28-20-7-3-4-17(14-20)9-13-27-33(31)32/h3-4,7,10,12,14-16,18,22,27H,1-2,5-6,8-9,13H2,(H,31,32)(H,25,28,29)
InChIKeyOBVPZXQRGAHTJB-UHFFFAOYSA-N
XLogP4.00
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine with MolForge

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Related Compounds

3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
CID 58014581
3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 68589239
N-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide
CID 58014640
3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide
CID 58014480
N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide
CID 58014455
3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014403
3-cyclopentyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014585
3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014584
3-cyclopentyl-3-[4-[2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014402
3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014406
3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014647
(3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile
CID 58014315

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine?
The IUPAC name of 4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine (CID 118672302) is 4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine.
What is the SMILES notation for 4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine?
The canonical SMILES for 4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine is N#CCC(C1CCCC1)n1cc(-c2ccnc(Nc3cccc(CCNS(=O)O)c3)n2)cn1.
What is the InChIKey of 4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine?
The InChIKey is OBVPZXQRGAHTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S/c24-11-8-22(18-5-1-2-6-18)30-16-19(15-26-30)21-10-12-25-23(29-21)28-20-7-3-4-17(14-20)9-13-27-33(31)32/h3-4,7,10,12,14-16,18,22,27H,1-2,5-6,8-9,13H2,(H,31,32)(H,25,28,29).
What are the key properties of 4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine?
4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine has a molecular weight of 465.58 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine is sourced from PubChem (CID 118672302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).