3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile

C26H29N5O3S — CID 24959494

IUPAC3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)n1
InChIInChI=1S/C26H29N5O3S/c1-18-14-21(16-27)15-19(2)25(18)34-24-8-11-28-26(30-24)29-22-9-12-31(13-10-22)17-20-4-6-23(7-5-20)35(3,32)33/h4-8,11,14-15,22H,9-10,12-13,17H2,1-3H3,(H,28,29,30)
InChIKeyLPBHCIIMBZNWQE-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.24
Rot. Bonds7

About 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile

3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile (PubChem CID 24959494) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile
PubChem CID24959494
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)n1
InChIInChI=1S/C26H29N5O3S/c1-18-14-21(16-27)15-19(2)25(18)34-24-8-11-28-26(30-24)29-22-9-12-31(13-10-22)17-20-4-6-23(7-5-20)35(3,32)33/h4-8,11,14-15,22H,9-10,12-13,17H2,1-3H3,(H,28,29,30)
InChIKeyLPBHCIIMBZNWQE-UHFFFAOYSA-N
XLogP4.24
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile (CID 24959494) is 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)n1.
What is the InChIKey of 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is LPBHCIIMBZNWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-18-14-21(16-27)15-19(2)25(18)34-24-8-11-28-26(30-24)29-22-9-12-31(13-10-22)17-20-4-6-23(7-5-20)35(3,32)33/h4-8,11,14-15,22H,9-10,12-13,17H2,1-3H3,(H,28,29,30).
What are the key properties of 3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile?
3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 491.62 g/mol, XLogP of 4.24, 7 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-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 24959494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).