tert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate

C32H33N5O3 — CID 164611978

IUPACtert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate
SMILESCc1cc(C#CC=C2CCN(C(=O)OC(C)(C)C)CC2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C32H33N5O3/c1-22-19-26(8-6-7-24-14-17-37(18-15-24)31(38)40-32(3,4)5)20-23(2)29(22)39-28-13-16-34-30(36-28)35-27-11-9-25(21-33)10-12-27/h7,9-13,16,19-20H,14-15,17-18H2,1-5H3,(H,34,35,36)
InChIKeyNKLMREQZWMZJIL-UHFFFAOYSA-N
MW535.65 g/mol
LogP6.81
Rot. Bonds4

About tert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate

tert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate (PubChem CID 164611978) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate
PubChem CID164611978
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC Nametert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate
SMILESCc1cc(C#CC=C2CCN(C(=O)OC(C)(C)C)CC2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C32H33N5O3/c1-22-19-26(8-6-7-24-14-17-37(18-15-24)31(38)40-32(3,4)5)20-23(2)29(22)39-28-13-16-34-30(36-28)35-27-11-9-25(21-33)10-12-27/h7,9-13,16,19-20H,14-15,17-18H2,1-5H3,(H,34,35,36)
InChIKeyNKLMREQZWMZJIL-UHFFFAOYSA-N
XLogP6.81
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate with MolForge

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Related Compounds

4-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
CID 24958033
Etravirine impurity 5
CID 486382
4-[5-Amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 486395
4-({2-[(4-Cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
CID 488789
4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478571
4-[[4-[4-[(E)-2-cyanovinyl]-2-methyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478572
3-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)-5-methylpyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 49800153
4-((5-Chloro-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
CID 486390
4-[[4-(2,4,6-Trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile
CID 488767
N-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-5-yl]acetamide
CID 20773527
3-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
CID 24958032
4-[(2-{[1-(3-Cyanophenyl)piperidin-4-yl]amino}pyrimidin-4-yl)oxy]-3,5-dimethylbenzonitrile
CID 24958407

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate (CID 164611978) is tert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate is Cc1cc(C#CC=C2CCN(C(=O)OC(C)(C)C)CC2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of tert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate?
The InChIKey is NKLMREQZWMZJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-22-19-26(8-6-7-24-14-17-37(18-15-24)31(38)40-32(3,4)5)20-23(2)29(22)39-28-13-16-34-30(36-28)35-27-11-9-25(21-33)10-12-27/h7,9-13,16,19-20H,14-15,17-18H2,1-5H3,(H,34,35,36).
What are the key properties of tert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate has a molecular weight of 535.65 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate is sourced from PubChem (CID 164611978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).