4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile

C26H27N7OS2 — CID 146176514

IUPAC4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(SN)cc3)CC2)nc2ncsc12
InChIInChI=1S/C26H27N7OS2/c1-16-11-19(13-27)12-17(2)22(16)34-25-23-24(29-15-35-23)31-26(32-25)30-20-7-9-33(10-8-20)14-18-3-5-21(36-28)6-4-18/h3-6,11-12,15,20H,7-10,14,28H2,1-2H3,(H,30,31,32)
InChIKeyQRHXPRZJXYFZOR-UHFFFAOYSA-N
MW517.68 g/mol
LogP5.41
Rot. Bonds7

About 4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile

4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 146176514) has the molecular formula C26H27N7OS2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile
PubChem CID146176514
Molecular FormulaC26H27N7OS2
Molecular Weight517.68 g/mol
Exact Mass517.17
IUPAC Name4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(SN)cc3)CC2)nc2ncsc12
InChIInChI=1S/C26H27N7OS2/c1-16-11-19(13-27)12-17(2)22(16)34-25-23-24(29-15-35-23)31-26(32-25)30-20-7-9-33(10-8-20)14-18-3-5-21(36-28)6-4-18/h3-6,11-12,15,20H,7-10,14,28H2,1-2H3,(H,30,31,32)
InChIKeyQRHXPRZJXYFZOR-UHFFFAOYSA-N
XLogP5.41
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile with MolForge

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Related Compounds

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide
CID 155523232
4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 67339924
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 147496930
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 147979032
3,5-dimethyl-4-[[2-[[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
CID 145426339
ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 177379213
4-[5-(furan-3-yl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 164610232
4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 143691340
4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24960231
ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 177379220
4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24962057
4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 134139054

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile (CID 146176514) is 4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(SN)cc3)CC2)nc2ncsc12.
What is the InChIKey of 4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile?
The InChIKey is QRHXPRZJXYFZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7OS2/c1-16-11-19(13-27)12-17(2)22(16)34-25-23-24(29-15-35-23)31-26(32-25)30-20-7-9-33(10-8-20)14-18-3-5-21(36-28)6-4-18/h3-6,11-12,15,20H,7-10,14,28H2,1-2H3,(H,30,31,32).
What are the key properties of 4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile?
4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 517.68 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 146176514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).