2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile

C35H30N6O — CID 164615706

IUPAC2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile
SMILESCc1cc(C#CC=C2CCN(Cc3ccccc3C#N)CC2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C35H30N6O/c1-25-20-29(7-5-6-27-15-18-41(19-16-27)24-31-9-4-3-8-30(31)23-37)21-26(2)34(25)42-33-14-17-38-35(40-33)39-32-12-10-28(22-36)11-13-32/h3-4,6,8-14,17,20-21H,15-16,18-19,24H2,1-2H3,(H,38,39,40)
InChIKeyPZCDHRXMPQNRGE-UHFFFAOYSA-N
MW550.67 g/mol
LogP6.95
Rot. Bonds6

About 2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile

2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile (PubChem CID 164615706) has the molecular formula C35H30N6O and a molecular weight of 550.67 g/mol. Its IUPAC name is 2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile
PubChem CID164615706
Molecular FormulaC35H30N6O
Molecular Weight550.67 g/mol
Exact Mass550.25
IUPAC Name2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile
SMILESCc1cc(C#CC=C2CCN(Cc3ccccc3C#N)CC2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C35H30N6O/c1-25-20-29(7-5-6-27-15-18-41(19-16-27)24-31-9-4-3-8-30(31)23-37)21-26(2)34(25)42-33-14-17-38-35(40-33)39-32-12-10-28(22-36)11-13-32/h3-4,6,8-14,17,20-21H,15-16,18-19,24H2,1-2H3,(H,38,39,40)
InChIKeyPZCDHRXMPQNRGE-UHFFFAOYSA-N
XLogP6.95
TPSA97.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile (CID 164615706) is 2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile is Cc1cc(C#CC=C2CCN(Cc3ccccc3C#N)CC2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is PZCDHRXMPQNRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N6O/c1-25-20-29(7-5-6-27-15-18-41(19-16-27)24-31-9-4-3-8-30(31)23-37)21-26(2)34(25)42-33-14-17-38-35(40-33)39-32-12-10-28(22-36)11-13-32/h3-4,6,8-14,17,20-21H,15-16,18-19,24H2,1-2H3,(H,38,39,40).
What are the key properties of 2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile?
2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 550.67 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 164615706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).