3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile

C26H28N6OS — CID 146171709

IUPAC3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2c1SCC2
InChIInChI=1S/C26H28N6OS/c1-17-13-20(15-27)14-18(2)23(17)33-25-24-22(7-12-34-24)30-26(31-25)29-21-5-10-32(11-6-21)16-19-3-8-28-9-4-19/h3-4,8-9,13-14,21H,5-7,10-12,16H2,1-2H3,(H,29,30,31)
InChIKeyLKIMDQAUGLBPMW-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.88
Rot. Bonds6

About 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile

3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile (PubChem CID 146171709) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
PubChem CID146171709
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC Name3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2c1SCC2
InChIInChI=1S/C26H28N6OS/c1-17-13-20(15-27)14-18(2)23(17)33-25-24-22(7-12-34-24)30-26(31-25)29-21-5-10-32(11-6-21)16-19-3-8-28-9-4-19/h3-4,8-9,13-14,21H,5-7,10-12,16H2,1-2H3,(H,29,30,31)
InChIKeyLKIMDQAUGLBPMW-UHFFFAOYSA-N
XLogP4.88
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[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-Cyano-2,6-dimethylphenoxy)thieno(3,2-d)pyrimidin-2-yl)amino)piperidin-1-yl)methyl)benzenesulfonamide
CID 129907910
4-[(2-{[1-(3-Cyanophenyl)piperidin-4-yl]amino}pyrimidin-4-yl)oxy]-3,5-dimethylbenzonitrile
CID 24958407
4-[5-Bromo-2-[[1-(3-methylsulfonylphenyl)-4-piperidyl]amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 24958410
4-[2-[(1-Benzyl-4-piperidyl)amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 49798591
3,5-Dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)-4-piperidyl]amino]pyrimidin-4-yl]oxy-benzonitrile
CID 52946428
4-[2-[[1-[(4-Fluorophenyl)methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 129907689
3,5-Dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxybenzonitrile
CID 129907789
(E)-3-[3,5-dimethyl-4-[2-[[1-(4-pyridylmethyl)-4-piperidyl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-phenyl]prop-2-enenitrile
CID 129909771
2-[2-(4-Cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]sulfanylacetamide
CID 141509152
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-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?
The IUPAC name of 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) is 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2c1SCC2.
What is the InChIKey of 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?
The InChIKey is LKIMDQAUGLBPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-17-13-20(15-27)14-18(2)23(17)33-25-24-22(7-12-34-24)30-26(31-25)29-21-5-10-32(11-6-21)16-19-3-8-28-9-4-19/h3-4,8-9,13-14,21H,5-7,10-12,16H2,1-2H3,(H,29,30,31).
What are the key properties of 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?
3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile has a molecular weight of 472.62 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 146171709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).