3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile

C29H33N5O3S2 — CID 146306426

IUPAC3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2c1SCCC2
InChIInChI=1S/C29H33N5O3S2/c1-19-15-22(17-30)16-20(2)26(19)37-28-27-25(5-4-14-38-27)32-29(33-28)31-23-10-12-34(13-11-23)18-21-6-8-24(9-7-21)39(3,35)36/h6-9,15-16,23H,4-5,10-14,18H2,1-3H3,(H,31,32,33)
InChIKeySHUILFGTPWFBEH-UHFFFAOYSA-N
MW563.75 g/mol
LogP5.28
Rot. Bonds7

About 3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile

3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile (PubChem CID 146306426) has the molecular formula C29H33N5O3S2 and a molecular weight of 563.75 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
PubChem CID146306426
Molecular FormulaC29H33N5O3S2
Molecular Weight563.75 g/mol
Exact Mass563.20
IUPAC Name3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2c1SCCC2
InChIInChI=1S/C29H33N5O3S2/c1-19-15-22(17-30)16-20(2)26(19)37-28-27-25(5-4-14-38-27)32-29(33-28)31-23-10-12-34(13-11-23)18-21-6-8-24(9-7-21)39(3,35)36/h6-9,15-16,23H,4-5,10-14,18H2,1-3H3,(H,31,32,33)
InChIKeySHUILFGTPWFBEH-UHFFFAOYSA-N
XLogP5.28
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.75
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile with MolForge

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Related Compounds

3,5-Dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile
CID 24959494
4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide
CID 129909338
4-((4-((4-(4-Cyano-2,6-dimethylphenoxy)thieno(3,2-d)pyrimidin-2-yl)amino)piperidin-1-yl)methyl)benzenesulfonamide
CID 129907910
4-[5-Bromo-2-[[1-[(4-methylsulfonylphenyl)methyl]-4-piperidyl]amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 49798183
3,5-Dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)-4-piperidyl]amino]pyrimidin-4-yl]oxy-benzonitrile
CID 52946428
3,5-Dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxybenzonitrile
CID 129907789
3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 145426322
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 145426336
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 145426352
3,5-Dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
CID 146171709
3,5-Dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]oxy]benzonitrile
CID 146176419
3,5-Dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
CID 146176449

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?
The IUPAC name of 3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile (CID 146306426) is 3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2c1SCCC2.
What is the InChIKey of 3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?
The InChIKey is SHUILFGTPWFBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S2/c1-19-15-22(17-30)16-20(2)26(19)37-28-27-25(5-4-14-38-27)32-29(33-28)31-23-10-12-34(13-11-23)18-21-6-8-24(9-7-21)39(3,35)36/h6-9,15-16,23H,4-5,10-14,18H2,1-3H3,(H,31,32,33).
What are the key properties of 3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?
3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile has a molecular weight of 563.75 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 146306426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).