4-[2-[[1-[[1-[(2-cyanophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C31H29N9OS — CID 162645031

IUPAC4-[2-[[1-[[1-[(2-cyanophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cn(Cc4ccccc4C#N)nn3)CC2)nc2ccsc12
InChIInChI=1S/C31H29N9OS/c1-20-13-22(15-32)14-21(2)28(20)41-30-29-27(9-12-42-29)35-31(36-30)34-25-7-10-39(11-8-25)18-26-19-40(38-37-26)17-24-6-4-3-5-23(24)16-33/h3-6,9,12-14,19,25H,7-8,10-11,17-18H2,1-2H3,(H,34,35,36)
InChIKeyGOOYPSCCOLPLKU-UHFFFAOYSA-N
MW575.70 g/mol
LogP5.56
Rot. Bonds8

About 4-[2-[[1-[[1-[(2-cyanophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[2-[[1-[[1-[(2-cyanophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 162645031) has the molecular formula C31H29N9OS and a molecular weight of 575.70 g/mol. Its IUPAC name is 4-[2-[[1-[[1-[(2-cyanophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-[[1-[[1-[(2-cyanophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID162645031
Molecular FormulaC31H29N9OS
Molecular Weight575.70 g/mol
Exact Mass575.22
IUPAC Name4-[2-[[1-[[1-[(2-cyanophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cn(Cc4ccccc4C#N)nn3)CC2)nc2ccsc12
InChIInChI=1S/C31H29N9OS/c1-20-13-22(15-32)14-21(2)28(20)41-30-29-27(9-12-42-29)35-31(36-30)34-25-7-10-39(11-8-25)18-26-19-40(38-37-26)17-24-6-4-3-5-23(24)16-33/h3-6,9,12-14,19,25H,7-8,10-11,17-18H2,1-2H3,(H,34,35,36)
InChIKeyGOOYPSCCOLPLKU-UHFFFAOYSA-N
XLogP5.56
TPSA128.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.70
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[[1-[[1-[(2-cyanophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-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)piperidin-1-yl)methyl)benzenesulfonamide
CID 129907910
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
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-nitrophenyl)methyl]-4-piperidyl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-benzonitrile
CID 129907637
N-[4-[[4-[[4-(4-cyano-2,6-dimethyl-phenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]phenyl]methanesulfonamide
CID 129907691
N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)thieno[3,2-d]pyrimidin-2-amine
CID 129907692
4-[[4-[[4-(4-cyano-2,6-dimethyl-phenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]-N-methyl-benzenesulfonamide
CID 129907706
4-[2-[[1-[(2,4-Difluorophenyl)methyl]-4-piperidyl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 129907748
3-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzenesulfonamide
CID 129907749
N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)thieno[3,2-d]pyrimidin-2-amine
CID 129907795

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[[1-[(2-cyanophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-[[1-[[1-[(2-cyanophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 162645031) is 4-[2-[[1-[[1-[(2-cyanophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-[[1-[[1-[(2-cyanophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-[[1-[[1-[(2-cyanophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cn(Cc4ccccc4C#N)nn3)CC2)nc2ccsc12.
What is the InChIKey of 4-[2-[[1-[[1-[(2-cyanophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is GOOYPSCCOLPLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9OS/c1-20-13-22(15-32)14-21(2)28(20)41-30-29-27(9-12-42-29)35-31(36-30)34-25-7-10-39(11-8-25)18-26-19-40(38-37-26)17-24-6-4-3-5-23(24)16-33/h3-6,9,12-14,19,25H,7-8,10-11,17-18H2,1-2H3,(H,34,35,36).
What are the key properties of 4-[2-[[1-[[1-[(2-cyanophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-[[1-[[1-[(2-cyanophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 575.70 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-[[1-[(2-cyanophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 162645031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).